N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C18H21N3O3S2 — CID 4092587

IUPACN-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIInChI=1S/C18H21N3O3S2/c1-12(2)18(22)21-16(17-5-4-10-25-17)11-15(19-21)13-6-8-14(9-7-13)20-26(3,23)24/h4-10,12,16,20H,11H2,1-3H3
InChIKeyHOQXRZZCFFFHDY-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.45
Rot. Bonds5

About N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 4092587) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID4092587
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC NameN-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIInChI=1S/C18H21N3O3S2/c1-12(2)18(22)21-16(17-5-4-10-25-17)11-15(19-21)13-6-8-14(9-7-13)20-26(3,23)24/h4-10,12,16,20H,11H2,1-3H3
InChIKeyHOQXRZZCFFFHDY-UHFFFAOYSA-N
XLogP3.45
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Acetyl-3-{3-[(ethylsulfonyl)amino]phenyl}-5-(2-thienyl)-2-pyrazoline
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N-(4-(1-propionyl-5-(p-tolyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
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N-{4-[1-phenyl-5-(2-thienyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}acetamide
CID 2834907
N-(4-(1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)ethanesulfonamide
CID 3157407
N-(4-(1-(phenylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 3632527
N-{3-[1-(4-methylbenzoyl)-5-thien-2-yl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 3979143
N-[4-[2-(cyclohexanecarbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
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N-(4-(1-(methylsulfonyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 4134680
N-[4-[2-(2,2-dimethylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4225471
N-{4-[1-(2-Methylbenzoyl)-5-(thiophen-2-YL)-4,5-dihydro-1H-pyrazol-3-YL]phenyl}methanesulfonamide
CID 5066214
N-[4-(1-benzoyl-5-thien-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]methanesulfonamide
CID 5199866
N-[4-[2-(2-ethyl-1-oxobutyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 4092587) is N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1.
What is the InChIKey of N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is HOQXRZZCFFFHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-12(2)18(22)21-16(17-5-4-10-25-17)11-15(19-21)13-6-8-14(9-7-13)20-26(3,23)24/h4-10,12,16,20H,11H2,1-3H3.
What are the key properties of N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 391.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methylpropanoyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 4092587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).