N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide

C29H35N5O2 — CID 56670309

IUPACN-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide
SMILESCOc1cccc(CN2CCC(C#N)(CNC(=O)c3cc(CC(C)C)n(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C29H35N5O2/c1-22(2)16-25-18-27(32-34(25)24-9-5-4-6-10-24)28(35)31-21-29(20-30)12-14-33(15-13-29)19-23-8-7-11-26(17-23)36-3/h4-11,17-18,22H,12-16,19,21H2,1-3H3,(H,31,35)
InChIKeyRVDYVDUQVFHECF-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.62
Rot. Bonds9

About N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide

N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 56670309) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide
PubChem CID56670309
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC NameN-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide
SMILESCOc1cccc(CN2CCC(C#N)(CNC(=O)c3cc(CC(C)C)n(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C29H35N5O2/c1-22(2)16-25-18-27(32-34(25)24-9-5-4-6-10-24)28(35)31-21-29(20-30)12-14-33(15-13-29)19-23-8-7-11-26(17-23)36-3/h4-11,17-18,22H,12-16,19,21H2,1-3H3,(H,31,35)
InChIKeyRVDYVDUQVFHECF-UHFFFAOYSA-N
XLogP4.62
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide (CID 56670309) is N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide is COc1cccc(CN2CCC(C#N)(CNC(=O)c3cc(CC(C)C)n(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is RVDYVDUQVFHECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-22(2)16-25-18-27(32-34(25)24-9-5-4-6-10-24)28(35)31-21-29(20-30)12-14-33(15-13-29)19-23-8-7-11-26(17-23)36-3/h4-11,17-18,22H,12-16,19,21H2,1-3H3,(H,31,35).
What are the key properties of N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide?
N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyano-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(2-methylpropyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 56670309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).