1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea

C13H15ClN4O2 — CID 111458977

IUPAC1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)Nc1cnn(-c2ccccc2Cl)c1
InChIInChI=1S/C13H15ClN4O2/c14-11-4-1-2-5-12(11)18-9-10(8-16-18)17-13(20)15-6-3-7-19/h1-2,4-5,8-9,19H,3,6-7H2,(H2,15,17,20)
InChIKeyZAGVWXBEMIVBNU-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.03
Rot. Bonds5

About 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea

1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea (PubChem CID 111458977) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea
PubChem CID111458977
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)Nc1cnn(-c2ccccc2Cl)c1
InChIInChI=1S/C13H15ClN4O2/c14-11-4-1-2-5-12(11)18-9-10(8-16-18)17-13(20)15-6-3-7-19/h1-2,4-5,8-9,19H,3,6-7H2,(H2,15,17,20)
InChIKeyZAGVWXBEMIVBNU-UHFFFAOYSA-N
XLogP2.03
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea (CID 111458977) is 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea is O=C(NCCCO)Nc1cnn(-c2ccccc2Cl)c1.
What is the InChIKey of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea?
The InChIKey is ZAGVWXBEMIVBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-11-4-1-2-5-12(11)18-9-10(8-16-18)17-13(20)15-6-3-7-19/h1-2,4-5,8-9,19H,3,6-7H2,(H2,15,17,20).
What are the key properties of 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea?
1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea has a molecular weight of 294.74 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 111458977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).