N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane

C25H34FN5 — CID 142302972

IUPACN-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane
SMILESC=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)ccc(CNCC)c1C.CCC
InChIInChI=1S/C22H26FN5.C3H8/c1-6-20-18(22(27-26-20)17-12-25-28(5)13-17)10-14(3)21-15(4)16(11-24-7-2)8-9-19(21)23;1-3-2/h6,8-10,12-13,24H,1,7,11H2,2-5H3,(H,26,27);3H2,1-2H3/b14-10+;
InChIKeyVNEYSHCGMSRGHY-KMZJGFRYSA-N
MW423.58 g/mol
LogP5.99
Rot. Bonds7

About N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane

N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane (PubChem CID 142302972) has the molecular formula C25H34FN5 and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane.

Molecular Properties

Compound NameN-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane
PubChem CID142302972
Molecular FormulaC25H34FN5
Molecular Weight423.58 g/mol
Exact Mass423.28
IUPAC NameN-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane
SMILESC=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)ccc(CNCC)c1C.CCC
InChIInChI=1S/C22H26FN5.C3H8/c1-6-20-18(22(27-26-20)17-12-25-28(5)13-17)10-14(3)21-15(4)16(11-24-7-2)8-9-19(21)23;1-3-2/h6,8-10,12-13,24H,1,7,11H2,2-5H3,(H,26,27);3H2,1-2H3/b14-10+;
InChIKeyVNEYSHCGMSRGHY-KMZJGFRYSA-N
XLogP5.99
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane with MolForge

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Related Compounds

2-[4-[(E)-1-[5-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-3,5-difluorophenyl]-N-methylethanamine
CID 134341370
5-chloro-4-fluoro-3-(1-methylpyrazol-4-yl)-1H-pyrazole
CID 134329154
tert-butyl 4-[(E)-2-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]prop-1-enyl]-5-ethenyl-3-(1-methylpyrazol-4-yl)pyrazole-1-carboxylate
CID 134341587
4-fluoro-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 122275553
3-fluoro-N-[[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]methyl]benzamide
CID 66995319
N-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]ethanamine
CID 79778925
N-[[2-fluoro-5-(1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 54980296
(E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole
CID 144813172
N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
CID 114069101
N-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxamide
CID 166233377
4-methyl-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 121022847
2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide
CID 99122315

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane?
The IUPAC name of N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane (CID 142302972) is N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane.
What is the SMILES notation for N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane?
The canonical SMILES for N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane is C=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)ccc(CNCC)c1C.CCC.
What is the InChIKey of N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane?
The InChIKey is VNEYSHCGMSRGHY-KMZJGFRYSA-N. The full InChI is InChI=1S/C22H26FN5.C3H8/c1-6-20-18(22(27-26-20)17-12-25-28(5)13-17)10-14(3)21-15(4)16(11-24-7-2)8-9-19(21)23;1-3-2/h6,8-10,12-13,24H,1,7,11H2,2-5H3,(H,26,27);3H2,1-2H3/b14-10+;.
What are the key properties of N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane?
N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane has a molecular weight of 423.58 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane is sourced from PubChem (CID 142302972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).