4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane

C61H73N15O7 — CID 165021568

IUPAC4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane
SMILESC.CC(C)c1nn(-c2ccc(CN)cc2)c(C(N)=O)c1N.CC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N.CC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N
InChIInChI=1S/2C23H25N5O3.C14H19N5O.CH4/c2*1-13(2)19-18(24)20(22(25)29)28(27-19)16-8-6-14(7-9-16)12-26-23(30)17-5-3-4-15-10-11-31-21(15)17;1-8(2)12-11(16)13(14(17)20)19(18-12)10-5-3-9(7-15)4-6-10;/h2*3-9,13H,10-12,24H2,1-2H3,(H2,25,29)(H,26,30);3-6,8H,7,15-16H2,1-2H3,(H2,17,20);1H4
InChIKeyLFTQMBNSZMXEEC-UHFFFAOYSA-N
MW1128.35 g/mol
LogP6.86
Rot. Bonds16

About 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane

4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane (PubChem CID 165021568) has the molecular formula C61H73N15O7 and a molecular weight of 1128.35 g/mol. Its IUPAC name is 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane.

Molecular Properties

Compound Name4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane
PubChem CID165021568
Molecular FormulaC61H73N15O7
Molecular Weight1128.35 g/mol
Exact Mass1127.58
IUPAC Name4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane
SMILESC.CC(C)c1nn(-c2ccc(CN)cc2)c(C(N)=O)c1N.CC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N.CC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N
InChIInChI=1S/2C23H25N5O3.C14H19N5O.CH4/c2*1-13(2)19-18(24)20(22(25)29)28(27-19)16-8-6-14(7-9-16)12-26-23(30)17-5-3-4-15-10-11-31-21(15)17;1-8(2)12-11(16)13(14(17)20)19(18-12)10-5-3-9(7-15)4-6-10;/h2*3-9,13H,10-12,24H2,1-2H3,(H2,25,29)(H,26,30);3-6,8H,7,15-16H2,1-2H3,(H2,17,20);1H4
InChIKeyLFTQMBNSZMXEEC-UHFFFAOYSA-N
XLogP6.86
TPSA363.47 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001128.35
LogP ≤ 56.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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Related Compounds

4-Amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide;4-amino-1-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide;2-[4-[[(2,5-dimethylbenzoyl)amino]methyl]-2-ethoxyphenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164993055
4-Amino-1-[4-[[(2-cyclopropyloxy-5-methylbenzoyl)amino]methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide;4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide;4-amino-1-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenyl]-3-(1,1,1-trifluoropropan-2-yl)pyrazole-5-carboxamide
CID 164995497
4-Amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;4-amino-1-[4-(aminomethyl)-2-methylphenyl]-3-propan-2-ylpyrazole-5-carboxamide;4-amino-1-[4-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;4-amino-1-(4-ethyl-2-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxamide;4-amino-1-(4-ethylphenyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 165044157
4-Amino-1-[4-[[2-[4-amino-5-carbamoyl-1-[2-ethoxy-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]propylamino]methyl]-2-ethoxyphenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 167085211
4-Amino-1-[4-[1-amino-3-[4-amino-5-carbamoyl-1-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazol-3-yl]butyl]-2-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 167085212
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-[[4-[2-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-1-phenylpyrazol-3-yl]-2-methylpropyl]phenoxy]methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 134397160
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-tert-butyl-1-phenylpyrazole-5-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[4-(phenoxymethyl)phenyl]pyrazole-3-carboxamide;ethane
CID 142317005
tris(N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide);N-(2-aminophenyl)-3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclobutane-1-carboxamide
CID 158279991
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-ethylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 159469101
2-[1-[(2-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;2-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[4-(phenoxymethyl)phenyl]ethanone;3-[[3,5-dimethyl-4-[methyl-[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide;N-[2-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;N-[4-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]acetamide;1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
CID 161029146
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-ethylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-hydroxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 162026310
4-Amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 164784350

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane?
The IUPAC name of 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane (CID 165021568) is 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane.
What is the SMILES notation for 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane?
The canonical SMILES for 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane is C.CC(C)c1nn(-c2ccc(CN)cc2)c(C(N)=O)c1N.CC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N.CC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N.
What is the InChIKey of 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane?
The InChIKey is LFTQMBNSZMXEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N5O3.C14H19N5O.CH4/c2*1-13(2)19-18(24)20(22(25)29)28(27-19)16-8-6-14(7-9-16)12-26-23(30)17-5-3-4-15-10-11-31-21(15)17;1-8(2)12-11(16)13(14(17)20)19(18-12)10-5-3-9(7-15)4-6-10;/h2*3-9,13H,10-12,24H2,1-2H3,(H2,25,29)(H,26,30);3-6,8H,7,15-16H2,1-2H3,(H2,17,20);1H4.
What are the key properties of 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane?
4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane has a molecular weight of 1128.35 g/mol, XLogP of 6.86, 16 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(aminomethyl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide;bis(4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide);methane is sourced from PubChem (CID 165021568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).