N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide

C21H22N6O2 — CID 126777633

IUPACN-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide
SMILESCc1ccc(-n2nc(NC(=O)c3cc(N4CCNC(=O)C4)ccn3)cc2C)cc1
InChIInChI=1S/C21H22N6O2/c1-14-3-5-16(6-4-14)27-15(2)11-19(25-27)24-21(29)18-12-17(7-8-22-18)26-10-9-23-20(28)13-26/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyOOHOSYTUPAFFHD-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.07
Rot. Bonds4

About N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide

N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide (PubChem CID 126777633) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide
PubChem CID126777633
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide
SMILESCc1ccc(-n2nc(NC(=O)c3cc(N4CCNC(=O)C4)ccn3)cc2C)cc1
InChIInChI=1S/C21H22N6O2/c1-14-3-5-16(6-4-14)27-15(2)11-19(25-27)24-21(29)18-12-17(7-8-22-18)26-10-9-23-20(28)13-26/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyOOHOSYTUPAFFHD-UHFFFAOYSA-N
XLogP2.07
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide (CID 126777633) is N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide is Cc1ccc(-n2nc(NC(=O)c3cc(N4CCNC(=O)C4)ccn3)cc2C)cc1.
What is the InChIKey of N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide?
The InChIKey is OOHOSYTUPAFFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-3-5-16(6-4-14)27-15(2)11-19(25-27)24-21(29)18-12-17(7-8-22-18)26-10-9-23-20(28)13-26/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,28)(H,24,25,29).
What are the key properties of N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide?
N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 126777633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).