1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

C23H27ClN4O2 — CID 91200125

IUPAC1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCCC(O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H27ClN4O2/c1-5-19(29)15-7-6-8-18(13-15)28-21(14-20(27-28)23(2,3)4)26-22(30)25-17-11-9-16(24)10-12-17/h6-14,19,29H,5H2,1-4H3,(H2,25,26,30)
InChIKeyQPSLISZPZOWFPN-UHFFFAOYSA-N
MW426.95 g/mol
LogP5.91
Rot. Bonds5

About 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 91200125) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID91200125
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCCC(O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H27ClN4O2/c1-5-19(29)15-7-6-8-18(13-15)28-21(14-20(27-28)23(2,3)4)26-22(30)25-17-11-9-16(24)10-12-17/h6-14,19,29H,5H2,1-4H3,(H2,25,26,30)
InChIKeyQPSLISZPZOWFPN-UHFFFAOYSA-N
XLogP5.91
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.95
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 91200125) is 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CCC(O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is QPSLISZPZOWFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-5-19(29)15-7-6-8-18(13-15)28-21(14-20(27-28)23(2,3)4)26-22(30)25-17-11-9-16(24)10-12-17/h6-14,19,29H,5H2,1-4H3,(H2,25,26,30).
What are the key properties of 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 426.95 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 91200125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).