1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea

C14H15N5O — CID 47198183

IUPAC1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea
SMILESCc1cc(NC(=O)NCc2cccc(C#N)c2)n(C)n1
InChIInChI=1S/C14H15N5O/c1-10-6-13(19(2)18-10)17-14(20)16-9-12-5-3-4-11(7-12)8-15/h3-7H,9H2,1-2H3,(H2,16,17,20)
InChIKeyYGKJXMDHBCOERV-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.92
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea

1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea (PubChem CID 47198183) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea
PubChem CID47198183
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea
SMILESCc1cc(NC(=O)NCc2cccc(C#N)c2)n(C)n1
InChIInChI=1S/C14H15N5O/c1-10-6-13(19(2)18-10)17-14(20)16-9-12-5-3-4-11(7-12)8-15/h3-7H,9H2,1-2H3,(H2,16,17,20)
InChIKeyYGKJXMDHBCOERV-UHFFFAOYSA-N
XLogP1.92
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
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[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18127908
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
3-cyano-N-(2,5-dimethylpyrazol-3-yl)benzenesulfonamide
CID 24690798
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
N-[(3-cyanophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283577
1-(1-tert-butyl-4-cyanopyrrol-2-yl)-3-[(3-methylphenyl)methyl]urea
CID 86812891
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877
1-(2,5-dimethylpyrazol-3-yl)-3-propylurea
CID 115581840
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea (CID 47198183) is 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea is Cc1cc(NC(=O)NCc2cccc(C#N)c2)n(C)n1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
The InChIKey is YGKJXMDHBCOERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-10-6-13(19(2)18-10)17-14(20)16-9-12-5-3-4-11(7-12)8-15/h3-7H,9H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea?
1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea has a molecular weight of 269.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea is sourced from PubChem (CID 47198183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).