1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

C21H22FN5O3S — CID 75400072

IUPAC1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1Cn1cccn1)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C21H22FN5O3S/c22-19-9-8-18(12-20(19)31(29,30)26-17-6-7-17)25-21(28)23-13-15-4-1-2-5-16(15)14-27-11-3-10-24-27/h1-5,8-12,17,26H,6-7,13-14H2,(H2,23,25,28)
InChIKeyONBGBKCQEDLWCC-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.83
Rot. Bonds8

About 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea

1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 75400072) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID75400072
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1Cn1cccn1)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C21H22FN5O3S/c22-19-9-8-18(12-20(19)31(29,30)26-17-6-7-17)25-21(28)23-13-15-4-1-2-5-16(15)14-27-11-3-10-24-27/h1-5,8-12,17,26H,6-7,13-14H2,(H2,23,25,28)
InChIKeyONBGBKCQEDLWCC-UHFFFAOYSA-N
XLogP2.83
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51290797
1-(3-fluoro-4-methylphenyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51290805
N-cyclopentyl-4-[[2-(pyrazol-1-ylmethyl)phenyl]methylcarbamoylamino]benzamide
CID 55836456
1-[3-(difluoromethoxy)phenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 55738450
1-(6-methoxy-3-pyridinyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51324812
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51102569
3-(cyclopropylsulfamoyl)-4-fluoro-N-(4-pyrazol-1-ylphenyl)benzamide
CID 78865460
3-anilino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 75400069
1-(2-hydroxycyclohexyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 110933208
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclobutanecarboxamide
CID 35955520
1-methylsulfonyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 51305841
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]urea
CID 97014256

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea (CID 75400072) is 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccccc1Cn1cccn1)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is ONBGBKCQEDLWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c22-19-9-8-18(12-20(19)31(29,30)26-17-6-7-17)25-21(28)23-13-15-4-1-2-5-16(15)14-27-11-3-10-24-27/h1-5,8-12,17,26H,6-7,13-14H2,(H2,23,25,28).
What are the key properties of 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea?
1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 443.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 75400072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).