1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea

C17H15N7O — CID 17067816

IUPAC1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea
SMILESCc1cc(C)nc(-n2ncc(C#N)c2NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C17H15N7O/c1-11-8-12(2)21-16(20-11)24-15(13(9-18)10-19-24)23-17(25)22-14-6-4-3-5-7-14/h3-8,10H,1-2H3,(H2,22,23,25)
InChIKeyHBSFDZGDDSPRFL-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.79
Rot. Bonds3

About 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea

1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea (PubChem CID 17067816) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea
PubChem CID17067816
Molecular FormulaC17H15N7O
Molecular Weight333.36 g/mol
Exact Mass333.13
IUPAC Name1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea
SMILESCc1cc(C)nc(-n2ncc(C#N)c2NC(=O)Nc2ccccc2)n1
InChIInChI=1S/C17H15N7O/c1-11-8-12(2)21-16(20-11)24-15(13(9-18)10-19-24)23-17(25)22-14-6-4-3-5-7-14/h3-8,10H,1-2H3,(H2,22,23,25)
InChIKeyHBSFDZGDDSPRFL-UHFFFAOYSA-N
XLogP2.79
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17121190
1-(3-acetylphenyl)-3-(4-cyano-1-methylpyrazol-5-yl)urea
CID 79497152
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135527995
1-(4-cyano-1-methylpyrazol-5-yl)-3-(3-fluorophenyl)urea
CID 79503956
N-(4-cyano-1-phenylpyrazol-5-yl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447094
N-(4-cyano-1-phenylpyrazol-5-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474111
4-bromo-N-(4-cyano-1-phenylpyrazol-5-yl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480531
2-(4-bromo-5-methylpyrazol-1-yl)-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19535569
N-(4-cyano-1-methylpyrazol-5-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108737103
N-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-5-yl]acetamide
CID 17122104
1-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-phenylthiourea
CID 108782402
2-[[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
CID 58120845

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea?
The IUPAC name of 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea (CID 17067816) is 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea is Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)Nc2ccccc2)n1.
What is the InChIKey of 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea?
The InChIKey is HBSFDZGDDSPRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c1-11-8-12(2)21-16(20-11)24-15(13(9-18)10-19-24)23-17(25)22-14-6-4-3-5-7-14/h3-8,10H,1-2H3,(H2,22,23,25).
What are the key properties of 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea?
1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea has a molecular weight of 333.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-phenylurea is sourced from PubChem (CID 17067816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).