1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide

C27H29N7O — CID 46231352

IUPAC1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H29N7O/c1-21(19-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-26(35)24-20-34(23-11-6-3-7-12-23)31-25(24)22-9-4-2-5-10-22/h2-14,20-21H,15-19H2,1H3,(H,30,35)
InChIKeyQQRCJDXNQUJDOJ-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.27
Rot. Bonds7

About 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide

1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide (PubChem CID 46231352) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
PubChem CID46231352
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H29N7O/c1-21(19-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-26(35)24-20-34(23-11-6-3-7-12-23)31-25(24)22-9-4-2-5-10-22/h2-14,20-21H,15-19H2,1H3,(H,30,35)
InChIKeyQQRCJDXNQUJDOJ-UHFFFAOYSA-N
XLogP3.27
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide (CID 46231352) is 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide is CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide?
The InChIKey is QQRCJDXNQUJDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-21(19-32-15-17-33(18-16-32)27-28-13-8-14-29-27)30-26(35)24-20-34(23-11-6-3-7-12-23)31-25(24)22-9-4-2-5-10-22/h2-14,20-21H,15-19H2,1H3,(H,30,35).
What are the key properties of 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide?
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide has a molecular weight of 467.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 46231352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).