1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide

C28H36N6O — CID 20918588

IUPAC1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCCN3CCN(c4ccccc4)CC3)c2C2CCNCC2)cc1
InChIInChI=1S/C28H36N6O/c1-22-7-9-25(10-8-22)34-27(23-11-13-29-14-12-23)26(21-31-34)28(35)30-15-16-32-17-19-33(20-18-32)24-5-3-2-4-6-24/h2-10,21,23,29H,11-20H2,1H3,(H,30,35)
InChIKeyIDTNYEYMWCDADY-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.20
Rot. Bonds7

About 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide

1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide (PubChem CID 20918588) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
PubChem CID20918588
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCCN3CCN(c4ccccc4)CC3)c2C2CCNCC2)cc1
InChIInChI=1S/C28H36N6O/c1-22-7-9-25(10-8-22)34-27(23-11-13-29-14-12-23)26(21-31-34)28(35)30-15-16-32-17-19-33(20-18-32)24-5-3-2-4-6-24/h2-10,21,23,29H,11-20H2,1H3,(H,30,35)
InChIKeyIDTNYEYMWCDADY-UHFFFAOYSA-N
XLogP3.20
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide (CID 20918588) is 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)NCCN3CCN(c4ccccc4)CC3)c2C2CCNCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide?
The InChIKey is IDTNYEYMWCDADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-22-7-9-25(10-8-22)34-27(23-11-13-29-14-12-23)26(21-31-34)28(35)30-15-16-32-17-19-33(20-18-32)24-5-3-2-4-6-24/h2-10,21,23,29H,11-20H2,1H3,(H,30,35).
What are the key properties of 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide?
1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20918588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).