1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea

C17H15ClN4O3S — CID 177382850

IUPAC1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESO=C(NCc1ccn[nH]1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN4O3S/c18-12-1-5-15(6-2-12)26(24,25)16-7-3-13(4-8-16)21-17(23)19-11-14-9-10-20-22-14/h1-10H,11H2,(H,20,22)(H2,19,21,23)
InChIKeyQDDZWQBRQKJLCA-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.22
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea

1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea (PubChem CID 177382850) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea
PubChem CID177382850
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESO=C(NCc1ccn[nH]1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClN4O3S/c18-12-1-5-15(6-2-12)26(24,25)16-7-3-13(4-8-16)21-17(23)19-11-14-9-10-20-22-14/h1-10H,11H2,(H,20,22)(H2,19,21,23)
InChIKeyQDDZWQBRQKJLCA-UHFFFAOYSA-N
XLogP3.22
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223385
Nampt activator-2
CID 135223401
US11452717, Example 373
CID 135222540
US11452717, Example 380
CID 135223460
US11452717, Example 377
CID 135231149
1-[4-(benzenesulfonyl)phenyl]-3-(1H-pyrazol-3-ylmethyl)urea
CID 66610553
US11452717, Example 308
CID 135223331
US11452717, Example 309
CID 135223436
1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222867
1-[4-(2,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223453
1-[4-(3,5-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231062
1-[4-(3-iodophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135222694

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea (CID 177382850) is 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea is O=C(NCc1ccn[nH]1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The InChIKey is QDDZWQBRQKJLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c18-12-1-5-15(6-2-12)26(24,25)16-7-3-13(4-8-16)21-17(23)19-11-14-9-10-20-22-14/h1-10H,11H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea?
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea has a molecular weight of 390.85 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-5-ylmethyl)urea is sourced from PubChem (CID 177382850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).