N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C20H25N3O4S — CID 20851872

IUPACN-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccco1
InChIInChI=1S/C20H25N3O4S/c1-4-14(5-2)20(24)23-18(19-7-6-12-27-19)13-17(21-23)15-8-10-16(11-9-15)22-28(3,25)26/h6-12,14,18,22H,4-5,13H2,1-3H3
InChIKeyCUMAOOSDPOBTIQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.77
Rot. Bonds7

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

N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 20851872) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID20851872
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccco1
InChIInChI=1S/C20H25N3O4S/c1-4-14(5-2)20(24)23-18(19-7-6-12-27-19)13-17(21-23)15-8-10-16(11-9-15)22-28(3,25)26/h6-12,14,18,22H,4-5,13H2,1-3H3
InChIKeyCUMAOOSDPOBTIQ-UHFFFAOYSA-N
XLogP3.77
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-ethylsulfonyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4061399
N-[4-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51467165
2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 135958768
N-[4-[(3R)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1244779
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401
N-[4-[(3R)-2-butanoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40840638
N-[4-[(3S)-2-benzoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 1244835
4-[(3S)-3-(furan-2-yl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7081161
N-[3-[2-(cyclohexanecarbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 18553452
N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 30886614
N-[4-[(3S)-3-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819624
N-[2-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40819623

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 20851872) is N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCC(CC)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccco1.
What is the InChIKey of N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is CUMAOOSDPOBTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-14(5-2)20(24)23-18(19-7-6-12-27-19)13-17(21-23)15-8-10-16(11-9-15)22-28(3,25)26/h6-12,14,18,22H,4-5,13H2,1-3H3.
What are the key properties of N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 20851872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).