1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea

C12H13ClN4O — CID 1295552

IUPAC1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1ccn(C)n1
InChIInChI=1S/C12H13ClN4O/c1-8-9(13)4-3-5-10(8)14-12(18)15-11-6-7-17(2)16-11/h3-7H,1-2H3,(H2,14,15,16,18)
InChIKeyYIKFMSPJRPHXML-UHFFFAOYSA-N
MW264.72 g/mol
LogP3.03
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea

1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea (PubChem CID 1295552) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea
PubChem CID1295552
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1ccn(C)n1
InChIInChI=1S/C12H13ClN4O/c1-8-9(13)4-3-5-10(8)14-12(18)15-11-6-7-17(2)16-11/h3-7H,1-2H3,(H2,14,15,16,18)
InChIKeyYIKFMSPJRPHXML-UHFFFAOYSA-N
XLogP3.03
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea (CID 1295552) is 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea is Cc1c(Cl)cccc1NC(=O)Nc1ccn(C)n1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is YIKFMSPJRPHXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-8-9(13)4-3-5-10(8)14-12(18)15-11-6-7-17(2)16-11/h3-7H,1-2H3,(H2,14,15,16,18).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea?
1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 264.72 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 1295552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).