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5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C28H37ClN6O — CID 159007676

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C28H37ClN6O/c1-17(2)34-8-10-35(11-9-34)25-7-6-21(14-23(25)29)15-24-26(27(30)36)28(33-32-24)31-16-22-12-18(3)20(5)19(4)13-22/h6-7,12-14,17H,8-11,15-16H2,1-5H3,(H2,30,36)(H2,31,32,33)
InChIKeyJSCUALJPVDDUJP-UHFFFAOYSA-N
MW509.10 g/mol
LogP4.82
Rot. Bonds8

About 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 159007676) has the molecular formula C28H37ClN6O and a molecular weight of 509.10 g/mol. Its IUPAC name is 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID159007676
Molecular FormulaC28H37ClN6O
Molecular Weight509.10 g/mol
Exact Mass508.27
IUPAC Name5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C28H37ClN6O/c1-17(2)34-8-10-35(11-9-34)25-7-6-21(14-23(25)29)15-24-26(27(30)36)28(33-32-24)31-16-22-12-18(3)20(5)19(4)13-22/h6-7,12-14,17H,8-11,15-16H2,1-5H3,(H2,30,36)(H2,31,32,33)
InChIKeyJSCUALJPVDDUJP-UHFFFAOYSA-N
XLogP4.82
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.10
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 159007676) is 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)c2C(N)=O)cc(C)c1C.
What is the InChIKey of 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is JSCUALJPVDDUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O/c1-17(2)34-8-10-35(11-9-34)25-7-6-21(14-23(25)29)15-24-26(27(30)36)28(33-32-24)31-16-22-12-18(3)20(5)19(4)13-22/h6-7,12-14,17H,8-11,15-16H2,1-5H3,(H2,30,36)(H2,31,32,33).
What are the key properties of 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 509.10 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 159007676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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