5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide

C28H30ClN7O — CID 69178937

IUPAC5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc2-c2ccccc2Cl)cc1
InChIInChI=1S/C28H30ClN7O/c1-20-8-10-22(11-9-20)36-26(23-6-3-4-7-24(23)29)18-25(33-36)27(37)32-21(2)19-34-14-16-35(17-15-34)28-30-12-5-13-31-28/h3-13,18,21H,14-17,19H2,1-2H3,(H,32,37)
InChIKeyWVAGWBFZSFZQOP-UHFFFAOYSA-N
MW516.05 g/mol
LogP4.23
Rot. Bonds7

About 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide

5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide (PubChem CID 69178937) has the molecular formula C28H30ClN7O and a molecular weight of 516.05 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide
PubChem CID69178937
Molecular FormulaC28H30ClN7O
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC Name5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc2-c2ccccc2Cl)cc1
InChIInChI=1S/C28H30ClN7O/c1-20-8-10-22(11-9-20)36-26(23-6-3-4-7-24(23)29)18-25(33-36)27(37)32-21(2)19-34-14-16-35(17-15-34)28-30-12-5-13-31-28/h3-13,18,21H,14-17,19H2,1-2H3,(H,32,37)
InChIKeyWVAGWBFZSFZQOP-UHFFFAOYSA-N
XLogP4.23
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.05
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide (CID 69178937) is 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)cc2-c2ccccc2Cl)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide?
The InChIKey is WVAGWBFZSFZQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O/c1-20-8-10-22(11-9-20)36-26(23-6-3-4-7-24(23)29)18-25(33-36)27(37)32-21(2)19-34-14-16-35(17-15-34)28-30-12-5-13-31-28/h3-13,18,21H,14-17,19H2,1-2H3,(H,32,37).
What are the key properties of 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide?
5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide has a molecular weight of 516.05 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 69178937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).