5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C32H44N6O — CID 158010143

IUPAC5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(N5CCC(C)CC5)CC4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C32H44N6O/c1-21-9-13-37(14-10-21)28-11-15-38(16-12-28)27-7-5-25(6-8-27)19-29-30(31(33)39)32(36-35-29)34-20-26-17-22(2)24(4)23(3)18-26/h5-8,17-18,21,28H,9-16,19-20H2,1-4H3,(H2,33,39)(H2,34,35,36)
InChIKeyVJZUKFMHZJQXIW-UHFFFAOYSA-N
MW528.75 g/mol
LogP5.34
Rot. Bonds8

About 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 158010143) has the molecular formula C32H44N6O and a molecular weight of 528.75 g/mol. Its IUPAC name is 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID158010143
Molecular FormulaC32H44N6O
Molecular Weight528.75 g/mol
Exact Mass528.36
IUPAC Name5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(N5CCC(C)CC5)CC4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C32H44N6O/c1-21-9-13-37(14-10-21)28-11-15-38(16-12-28)27-7-5-25(6-8-27)19-29-30(31(33)39)32(36-35-29)34-20-26-17-22(2)24(4)23(3)18-26/h5-8,17-18,21,28H,9-16,19-20H2,1-4H3,(H2,33,39)(H2,34,35,36)
InChIKeyVJZUKFMHZJQXIW-UHFFFAOYSA-N
XLogP5.34
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.75
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 124111057
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CID 91887872
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CID 127045515

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 158010143) is 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(N5CCC(C)CC5)CC4)cc3)c2C(N)=O)cc(C)c1C.
What is the InChIKey of 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is VJZUKFMHZJQXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O/c1-21-9-13-37(14-10-21)28-11-15-38(16-12-28)27-7-5-25(6-8-27)19-29-30(31(33)39)32(36-35-29)34-20-26-17-22(2)24(4)23(3)18-26/h5-8,17-18,21,28H,9-16,19-20H2,1-4H3,(H2,33,39)(H2,34,35,36).
What are the key properties of 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 528.75 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158010143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).