3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide

C29H36N4O2 — CID 44525826

IUPAC3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NC3CCC(N4CCC(c5ccccc5C)CC4)CC3)[nH]n2)c1
InChIInChI=1S/C29H36N4O2/c1-20-6-3-4-9-26(20)21-14-16-33(17-15-21)24-12-10-23(11-13-24)30-29(34)28-19-27(31-32-28)22-7-5-8-25(18-22)35-2/h3-9,18-19,21,23-24H,10-17H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyPFYGINPPANIZDQ-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.31
Rot. Bonds6

About 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide

3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide (PubChem CID 44525826) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide
PubChem CID44525826
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NC3CCC(N4CCC(c5ccccc5C)CC4)CC3)[nH]n2)c1
InChIInChI=1S/C29H36N4O2/c1-20-6-3-4-9-26(20)21-14-16-33(17-15-21)24-12-10-23(11-13-24)30-29(34)28-19-27(31-32-28)22-7-5-8-25(18-22)35-2/h3-9,18-19,21,23-24H,10-17H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyPFYGINPPANIZDQ-UHFFFAOYSA-N
XLogP5.31
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide (CID 44525826) is 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NC3CCC(N4CCC(c5ccccc5C)CC4)CC3)[nH]n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide?
The InChIKey is PFYGINPPANIZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-20-6-3-4-9-26(20)21-14-16-33(17-15-21)24-12-10-23(11-13-24)30-29(34)28-19-27(31-32-28)22-7-5-8-25(18-22)35-2/h3-9,18-19,21,23-24H,10-17H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide?
3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 44525826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).