5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide

C24H30ClN7O — CID 39540577

IUPAC5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCCCN3CCN(c4ncccn4)CC3)c2Cl)cc1
InChIInChI=1S/C24H30ClN7O/c1-18-5-7-20(8-6-18)17-32-22(25)21(19(2)29-32)23(33)26-11-4-12-30-13-15-31(16-14-30)24-27-9-3-10-28-24/h3,5-10H,4,11-17H2,1-2H3,(H,26,33)
InChIKeyJSZITMZPPKZXRV-UHFFFAOYSA-N
MW468.01 g/mol
LogP2.93
Rot. Bonds8

About 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide (PubChem CID 39540577) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
PubChem CID39540577
Molecular FormulaC24H30ClN7O
Molecular Weight468.01 g/mol
Exact Mass467.22
IUPAC Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCCCN3CCN(c4ncccn4)CC3)c2Cl)cc1
InChIInChI=1S/C24H30ClN7O/c1-18-5-7-20(8-6-18)17-32-22(25)21(19(2)29-32)23(33)26-11-4-12-30-13-15-31(16-14-30)24-27-9-3-10-28-24/h3,5-10H,4,11-17H2,1-2H3,(H,26,33)
InChIKeyJSZITMZPPKZXRV-UHFFFAOYSA-N
XLogP2.93
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide (CID 39540577) is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NCCCN3CCN(c4ncccn4)CC3)c2Cl)cc1.
What is the InChIKey of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide?
The InChIKey is JSZITMZPPKZXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-18-5-7-20(8-6-18)17-32-22(25)21(19(2)29-32)23(33)26-11-4-12-30-13-15-31(16-14-30)24-27-9-3-10-28-24/h3,5-10H,4,11-17H2,1-2H3,(H,26,33).
What are the key properties of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide?
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide has a molecular weight of 468.01 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 39540577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).