1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea

C15H15ClN4O2 — CID 110929154

IUPAC1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1CCO
InChIInChI=1S/C15H15ClN4O2/c1-2-7-17-15(22)18-14-10-13(19-20(14)8-9-21)11-3-5-12(16)6-4-11/h1,3-6,10,21H,7-9H2,(H2,17,18,22)
InChIKeyNFTAUOAZSGWRJQ-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.95
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea

1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea (PubChem CID 110929154) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea
PubChem CID110929154
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1CCO
InChIInChI=1S/C15H15ClN4O2/c1-2-7-17-15(22)18-14-10-13(19-20(14)8-9-21)11-3-5-12(16)6-4-11/h1,3-6,10,21H,7-9H2,(H2,17,18,22)
InChIKeyNFTAUOAZSGWRJQ-UHFFFAOYSA-N
XLogP1.95
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea?
The IUPAC name of 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea (CID 110929154) is 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea is C#CCNC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1CCO.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea?
The InChIKey is NFTAUOAZSGWRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c1-2-7-17-15(22)18-14-10-13(19-20(14)8-9-21)11-3-5-12(16)6-4-11/h1,3-6,10,21H,7-9H2,(H2,17,18,22).
What are the key properties of 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea?
1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea has a molecular weight of 318.76 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-prop-2-ynylurea is sourced from PubChem (CID 110929154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).