4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide

C16H22FN5O2 — CID 164784315

IUPAC4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCOc1cc(CN)cc(F)c1-n1nc(C(C)C)c(N)c1C(N)=O
InChIInChI=1S/C16H22FN5O2/c1-4-24-11-6-9(7-18)5-10(17)14(11)22-15(16(20)23)12(19)13(21-22)8(2)3/h5-6,8H,4,7,18-19H2,1-3H3,(H2,20,23)
InChIKeyDHPXBCMCFDIVBC-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.67
Rot. Bonds6

About 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide

4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 164784315) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID164784315
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Name4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCCOc1cc(CN)cc(F)c1-n1nc(C(C)C)c(N)c1C(N)=O
InChIInChI=1S/C16H22FN5O2/c1-4-24-11-6-9(7-18)5-10(17)14(11)22-15(16(20)23)12(19)13(21-22)8(2)3/h5-6,8H,4,7,18-19H2,1-3H3,(H2,20,23)
InChIKeyDHPXBCMCFDIVBC-UHFFFAOYSA-N
XLogP1.67
TPSA122.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxy-6-methylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 127046483
3-{[1-(2-Aminoethyl)-3,5-diethyl-1H-pyrazol-4-yl]oxy}-5-fluorobenzamide
CID 21949773
5-Methyl-1-[2-(3-phenylpropoxy)-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 57664979
N-cyclopropyl-1-{4-[(ethylamino)carbonyl]-2-[(5-fluoropentyl)oxy]phenyl}-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 57665126
N-cyclopropyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-5-methyltriazole-4-carboxamide
CID 87481393
5-ethyl-N-(6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-4-(3,3,3-trifluoropropyl)-1H-pyrazole-3-carboxamide
CID 132182710
N-[(2-fluoro-3-pent-4-enoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 140185377
3-ethyl-N-[(2-fluoro-3-hex-2-enoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 140185384
N-[[3-(cyclobutylmethoxy)-2-fluorophenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 140185389
3-ethyl-N-[(2-fluoro-3-oct-2-enoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 140185390
3-ethyl-N-[(2-fluoro-3-non-3-enoxyphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 140185399
N-[(2-fluoro-3-hept-3-enoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 140185401

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide (CID 164784315) is 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide is CCOc1cc(CN)cc(F)c1-n1nc(C(C)C)c(N)c1C(N)=O.
What is the InChIKey of 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is DHPXBCMCFDIVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-4-24-11-6-9(7-18)5-10(17)14(11)22-15(16(20)23)12(19)13(21-22)8(2)3/h5-6,8H,4,7,18-19H2,1-3H3,(H2,20,23).
What are the key properties of 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide?
4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 164784315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).