1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C16H21N5O3S — CID 135223289

IUPAC1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)NCC2CCC2)cc1
InChIInChI=1S/C16H21N5O3S/c22-16(17-8-13-9-18-19-10-13)21-14-4-6-15(7-5-14)25(23,24)20-11-12-2-1-3-12/h4-7,9-10,12,20H,1-3,8,11H2,(H,18,19)(H2,17,21,22)
InChIKeyILPCUVDAVIWKLG-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.81
Rot. Bonds7

About 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135223289) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135223289
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)NCC2CCC2)cc1
InChIInChI=1S/C16H21N5O3S/c22-16(17-8-13-9-18-19-10-13)21-14-4-6-15(7-5-14)25(23,24)20-11-12-2-1-3-12/h4-7,9-10,12,20H,1-3,8,11H2,(H,18,19)(H2,17,21,22)
InChIKeyILPCUVDAVIWKLG-UHFFFAOYSA-N
XLogP1.81
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135223289) is 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)NCC2CCC2)cc1.
What is the InChIKey of 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is ILPCUVDAVIWKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c22-16(17-8-13-9-18-19-10-13)21-14-4-6-15(7-5-14)25(23,24)20-11-12-2-1-3-12/h4-7,9-10,12,20H,1-3,8,11H2,(H,18,19)(H2,17,21,22).
What are the key properties of 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 363.44 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutylmethylsulfamoyl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135223289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).