1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea

C23H19ClN4O2 — CID 58011108

IUPAC1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1cccc(CO)c1
InChIInChI=1S/C23H19ClN4O2/c24-18-9-5-10-19(13-18)25-23(30)26-22-14-21(17-7-2-1-3-8-17)27-28(22)20-11-4-6-16(12-20)15-29/h1-14,29H,15H2,(H2,25,26,30)
InChIKeyLEEYCLRXNLZPNY-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.33
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea

1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea (PubChem CID 58011108) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea
PubChem CID58011108
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1cccc(CO)c1
InChIInChI=1S/C23H19ClN4O2/c24-18-9-5-10-19(13-18)25-23(30)26-22-14-21(17-7-2-1-3-8-17)27-28(22)20-11-4-6-16(12-20)15-29/h1-14,29H,15H2,(H2,25,26,30)
InChIKeyLEEYCLRXNLZPNY-UHFFFAOYSA-N
XLogP5.33
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea (CID 58011108) is 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1cccc(CO)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea?
The InChIKey is LEEYCLRXNLZPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c24-18-9-5-10-19(13-18)25-23(30)26-22-14-21(17-7-2-1-3-8-17)27-28(22)20-11-4-6-16(12-20)15-29/h1-14,29H,15H2,(H2,25,26,30).
What are the key properties of 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea?
1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea has a molecular weight of 418.88 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 58011108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).