N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C27H29N7O2 — CID 66546510

IUPACN-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(N4CCCCC4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H29N7O2/c1-18-23(27(36)34(32(18)2)21-9-5-3-6-10-21)26(35)30-20-13-11-19(12-14-20)24-25(28)29-17-22(31-24)33-15-7-4-8-16-33/h3,5-6,9-14,17H,4,7-8,15-16H2,1-2H3,(H2,28,29)(H,30,35)
InChIKeyWJGXGEGQLPFIGT-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.77
Rot. Bonds5

About N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 66546510) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID66546510
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC NameN-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nc(N4CCCCC4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H29N7O2/c1-18-23(27(36)34(32(18)2)21-9-5-3-6-10-21)26(35)30-20-13-11-19(12-14-20)24-25(28)29-17-22(31-24)33-15-7-4-8-16-33/h3,5-6,9-14,17H,4,7-8,15-16H2,1-2H3,(H2,28,29)(H,30,35)
InChIKeyWJGXGEGQLPFIGT-UHFFFAOYSA-N
XLogP3.77
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 66546510) is N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nc(N4CCCCC4)cnc3N)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is WJGXGEGQLPFIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-18-23(27(36)34(32(18)2)21-9-5-3-6-10-21)26(35)30-20-13-11-19(12-14-20)24-25(28)29-17-22(31-24)33-15-7-4-8-16-33/h3,5-6,9-14,17H,4,7-8,15-16H2,1-2H3,(H2,28,29)(H,30,35).
What are the key properties of N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-6-piperidin-1-ylpyrazin-2-yl)phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 66546510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).