1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea

C13H15ClN4O — CID 831809

IUPAC1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)cc1CNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O/c1-9-10(8-18(2)17-9)7-15-13(19)16-12-5-3-4-11(14)6-12/h3-6,8H,7H2,1-2H3,(H2,15,16,19)
InChIKeyKCXVAUTZGSKSJB-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.70
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea

1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 831809) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
PubChem CID831809
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)cc1CNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN4O/c1-9-10(8-18(2)17-9)7-15-13(19)16-12-5-3-4-11(14)6-12/h3-6,8H,7H2,1-2H3,(H2,15,16,19)
InChIKeyKCXVAUTZGSKSJB-UHFFFAOYSA-N
XLogP2.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea (CID 831809) is 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)cc1CNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is KCXVAUTZGSKSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-9-10(8-18(2)17-9)7-15-13(19)16-12-5-3-4-11(14)6-12/h3-6,8H,7H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea?
1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 278.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 831809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).