1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea

C13H15ClN4O — CID 17282087

IUPAC1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4O/c1-8-12(9(2)18(3)17-8)16-13(19)15-11-6-4-10(14)5-7-11/h4-7H,1-3H3,(H2,15,16,19)
InChIKeyYTJCESLNXMNOTL-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.33
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea

1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea (PubChem CID 17282087) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
PubChem CID17282087
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN4O/c1-8-12(9(2)18(3)17-8)16-13(19)15-11-6-4-10(14)5-7-11/h4-7H,1-3H3,(H2,15,16,19)
InChIKeyYTJCESLNXMNOTL-UHFFFAOYSA-N
XLogP3.33
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea (CID 17282087) is 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea is Cc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The InChIKey is YTJCESLNXMNOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-8-12(9(2)18(3)17-8)16-13(19)15-11-6-4-10(14)5-7-11/h4-7H,1-3H3,(H2,15,16,19).
What are the key properties of 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea has a molecular weight of 278.74 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea is sourced from PubChem (CID 17282087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).