1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea

C18H25N5O3S — CID 126767720

IUPAC1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea
SMILESCNS(=O)(=O)c1cccc(NC(=O)Nc2cc(CC3CCCCC3)[nH]n2)c1
InChIInChI=1S/C18H25N5O3S/c1-19-27(25,26)16-9-5-8-14(11-16)20-18(24)21-17-12-15(22-23-17)10-13-6-3-2-4-7-13/h5,8-9,11-13,19H,2-4,6-7,10H2,1H3,(H3,20,21,22,23,24)
InChIKeySOCHXBYUMZKTNU-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.08
Rot. Bonds6

About 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea

1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea (PubChem CID 126767720) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea
PubChem CID126767720
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea
SMILESCNS(=O)(=O)c1cccc(NC(=O)Nc2cc(CC3CCCCC3)[nH]n2)c1
InChIInChI=1S/C18H25N5O3S/c1-19-27(25,26)16-9-5-8-14(11-16)20-18(24)21-17-12-15(22-23-17)10-13-6-3-2-4-7-13/h5,8-9,11-13,19H,2-4,6-7,10H2,1H3,(H3,20,21,22,23,24)
InChIKeySOCHXBYUMZKTNU-UHFFFAOYSA-N
XLogP3.08
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea?
The IUPAC name of 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea (CID 126767720) is 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea is CNS(=O)(=O)c1cccc(NC(=O)Nc2cc(CC3CCCCC3)[nH]n2)c1.
What is the InChIKey of 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea?
The InChIKey is SOCHXBYUMZKTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-19-27(25,26)16-9-5-8-14(11-16)20-18(24)21-17-12-15(22-23-17)10-13-6-3-2-4-7-13/h5,8-9,11-13,19H,2-4,6-7,10H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea?
1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea has a molecular weight of 391.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-3-[3-(methylsulfamoyl)phenyl]urea is sourced from PubChem (CID 126767720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).