1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea

C29H30N6O3S2 — CID 66560685

IUPAC1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H30N6O3S2/c36-29(31-22-8-3-1-4-9-22)33-40(37,38)25-15-13-24(14-16-25)35-27(18-26(32-35)28-12-7-17-39-28)21-19-30-34(20-21)23-10-5-2-6-11-23/h2,5-7,10-17,19-20,22,27H,1,3-4,8-9,18H2,(H2,31,33,36)
InChIKeyLEWFMOAPXIOWJX-UHFFFAOYSA-N
MW574.73 g/mol
LogP5.61
Rot. Bonds7

About 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea

1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (PubChem CID 66560685) has the molecular formula C29H30N6O3S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
PubChem CID66560685
Molecular FormulaC29H30N6O3S2
Molecular Weight574.73 g/mol
Exact Mass574.18
IUPAC Name1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea
SMILESO=C(NC1CCCCC1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C29H30N6O3S2/c36-29(31-22-8-3-1-4-9-22)33-40(37,38)25-15-13-24(14-16-25)35-27(18-26(32-35)28-12-7-17-39-28)21-19-30-34(20-21)23-10-5-2-6-11-23/h2,5-7,10-17,19-20,22,27H,1,3-4,8-9,18H2,(H2,31,33,36)
InChIKeyLEWFMOAPXIOWJX-UHFFFAOYSA-N
XLogP5.61
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-3-[4-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)phenyl]sulfonylurea
CID 118715437
1-cyclohexyl-3-(4-phenoxyphenyl)sulfonylurea
CID 163582481
1-cyclohexyl-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]sulfonylurea
CID 134111037
2,3-bis(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 45356708
N-cyclopentyl-1-phenylpyrazole-4-sulfonamide
CID 47439844
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
1-cyclohexyl-3-naphthalen-2-ylsulfonylurea
CID 163441997
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55846248
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
1-cyclohexyl-3-(2-thiophen-2-ylphenyl)urea
CID 52546181
2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 30797901
1-cycloheptyl-3-(3,4-dimethylphenyl)sulfonylurea
CID 154210091

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The IUPAC name of 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea (CID 66560685) is 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The canonical SMILES for 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
The InChIKey is LEWFMOAPXIOWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S2/c36-29(31-22-8-3-1-4-9-22)33-40(37,38)25-15-13-24(14-16-25)35-27(18-26(32-35)28-12-7-17-39-28)21-19-30-34(20-21)23-10-5-2-6-11-23/h2,5-7,10-17,19-20,22,27H,1,3-4,8-9,18H2,(H2,31,33,36).
What are the key properties of 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea?
1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea has a molecular weight of 574.73 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[3-(1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylurea is sourced from PubChem (CID 66560685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).