N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide

C21H17N7O2 — CID 135355399

IUPACN-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide
SMILESCn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)NC#N)c2)cn1
InChIInChI=1S/C21H17N7O2/c1-26-12-18(17(7-20(26)29)14-8-24-27(2)10-14)15-9-25-28(11-15)19-6-4-3-5-16(19)21(30)23-13-22/h3-12H,1-2H3,(H,23,30)
InChIKeyFWXZKCSXZRIFDX-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.85
Rot. Bonds4

About N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide

N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide (PubChem CID 135355399) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide
PubChem CID135355399
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC NameN-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide
SMILESCn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)NC#N)c2)cn1
InChIInChI=1S/C21H17N7O2/c1-26-12-18(17(7-20(26)29)14-8-24-27(2)10-14)15-9-25-28(11-15)19-6-4-3-5-16(19)21(30)23-13-22/h3-12H,1-2H3,(H,23,30)
InChIKeyFWXZKCSXZRIFDX-UHFFFAOYSA-N
XLogP1.85
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)indoline-2,3-dione
CID 44251554
5-methyl-N-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 850355
N-(2-ethylphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850907
N-allyl-1,5-diphenyl-1H-pyrazole-4-carboxamide
CID 3741646
2,3-Dihydroindol-1-yl(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 5308192
N-benzyl-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850356
1,3-diphenyl-N-(prop-2-yn-1-yl)-1H-pyrazole-4-carboxamide
CID 25504701
2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carboxamide
CID 44549378
2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 44549647
2-[4-(Pyrrolidin-1-ylmethyl)phenyl]-2H-indazole-7-carboxamide
CID 44549648
2-(4-(((2-(dimethylamino)ethyl)(methyl)amino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 44549774
2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 44549775

Frequently Asked Questions

What is the IUPAC name of N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide?
The IUPAC name of N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide (CID 135355399) is N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide.
What is the SMILES notation for N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide?
The canonical SMILES for N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide is Cn1cc(-c2cc(=O)n(C)cc2-c2cnn(-c3ccccc3C(=O)NC#N)c2)cn1.
What is the InChIKey of N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide?
The InChIKey is FWXZKCSXZRIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-26-12-18(17(7-20(26)29)14-8-24-27(2)10-14)15-9-25-28(11-15)19-6-4-3-5-16(19)21(30)23-13-22/h3-12H,1-2H3,(H,23,30).
What are the key properties of N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide?
N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide has a molecular weight of 399.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-[4-[1-methyl-4-(1-methylpyrazol-4-yl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzamide is sourced from PubChem (CID 135355399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).