1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

C32H37N7O2 — CID 166883184

IUPAC1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESC=C(c1ccccc1-c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1)N(C)C
InChIInChI=1S/C32H37N7O2/c1-22(37(2)3)26-6-4-5-7-27(26)24-10-8-23(9-11-24)20-38-18-15-32(14-17-33,16-19-38)39-21-28(29(34)40)30(36-39)35-31(41)25-12-13-25/h4-11,21,25H,1,12-16,18-20H2,2-3H3,(H2,34,40)(H,35,36,41)
InChIKeyGFYAIPLRURPHQT-UHFFFAOYSA-N
MW551.70 g/mol
LogP4.43
Rot. Bonds10

About 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (PubChem CID 166883184) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
PubChem CID166883184
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Name1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESC=C(c1ccccc1-c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1)N(C)C
InChIInChI=1S/C32H37N7O2/c1-22(37(2)3)26-6-4-5-7-27(26)24-10-8-23(9-11-24)20-38-18-15-32(14-17-33,16-19-38)39-21-28(29(34)40)30(36-39)35-31(41)25-12-13-25/h4-11,21,25H,1,12-16,18-20H2,2-3H3,(H2,34,40)(H,35,36,41)
InChIKeyGFYAIPLRURPHQT-UHFFFAOYSA-N
XLogP4.43
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (CID 166883184) is 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is C=C(c1ccccc1-c1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(NC(=O)C4CC4)n3)CC2)cc1)N(C)C.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The InChIKey is GFYAIPLRURPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-22(37(2)3)26-6-4-5-7-27(26)24-10-8-23(9-11-24)20-38-18-15-32(14-17-33,16-19-38)39-21-28(29(34)40)30(36-39)35-31(41)25-12-13-25/h4-11,21,25H,1,12-16,18-20H2,2-3H3,(H2,34,40)(H,35,36,41).
What are the key properties of 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide has a molecular weight of 551.70 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[[4-[2-[1-(dimethylamino)ethenyl]phenyl]phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 166883184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).