1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea

C22H25ClN4O2 — CID 143256372

IUPAC1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea
SMILESCCCCc1cc(NC(=O)Nc2cccc(C)c2Cl)n(-c2cccc(CO)c2)n1
InChIInChI=1S/C22H25ClN4O2/c1-3-4-9-17-13-20(27(26-17)18-10-6-8-16(12-18)14-28)25-22(29)24-19-11-5-7-15(2)21(19)23/h5-8,10-13,28H,3-4,9,14H2,1-2H3,(H2,24,25,29)
InChIKeyGVINVOPBAXYLKH-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.31
Rot. Bonds7

About 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea

1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea (PubChem CID 143256372) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea
PubChem CID143256372
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea
SMILESCCCCc1cc(NC(=O)Nc2cccc(C)c2Cl)n(-c2cccc(CO)c2)n1
InChIInChI=1S/C22H25ClN4O2/c1-3-4-9-17-13-20(27(26-17)18-10-6-8-16(12-18)14-28)25-22(29)24-19-11-5-7-15(2)21(19)23/h5-8,10-13,28H,3-4,9,14H2,1-2H3,(H2,24,25,29)
InChIKeyGVINVOPBAXYLKH-UHFFFAOYSA-N
XLogP5.31
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The IUPAC name of 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea (CID 143256372) is 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea.
What is the SMILES notation for 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The canonical SMILES for 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea is CCCCc1cc(NC(=O)Nc2cccc(C)c2Cl)n(-c2cccc(CO)c2)n1.
What is the InChIKey of 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The InChIKey is GVINVOPBAXYLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-3-4-9-17-13-20(27(26-17)18-10-6-8-16(12-18)14-28)25-22(29)24-19-11-5-7-15(2)21(19)23/h5-8,10-13,28H,3-4,9,14H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea?
1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea has a molecular weight of 412.92 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea is sourced from PubChem (CID 143256372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).