1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

C19H17N5O2 — CID 2215592

IUPAC1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)Nc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N5O2/c1-13-17(18(25)24(23(13)2)16-6-4-3-5-7-16)22-19(26)21-15-10-8-14(12-20)9-11-15/h3-11H,1-2H3,(H2,21,22,26)
InChIKeyMBXFSGLROPUBQC-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.00
Rot. Bonds3

About 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (PubChem CID 2215592) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
PubChem CID2215592
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)Nc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H17N5O2/c1-13-17(18(25)24(23(13)2)16-6-4-3-5-7-16)22-19(26)21-15-10-8-14(12-20)9-11-15/h3-11H,1-2H3,(H2,21,22,26)
InChIKeyMBXFSGLROPUBQC-UHFFFAOYSA-N
XLogP3.00
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (CID 2215592) is 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is Cc1c(NC(=O)Nc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The InChIKey is MBXFSGLROPUBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-13-17(18(25)24(23(13)2)16-6-4-3-5-7-16)22-19(26)21-15-10-8-14(12-20)9-11-15/h3-11H,1-2H3,(H2,21,22,26).
What are the key properties of 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea has a molecular weight of 347.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 2215592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).