N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C20H22N4O5S — CID 41094726

IUPACN-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCC(=O)N1N=C(c2cccc(NS(=O)(=O)CC)c2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O5S/c1-3-20(25)23-19(15-8-6-10-17(12-15)24(26)27)13-18(21-23)14-7-5-9-16(11-14)22-30(28,29)4-2/h5-12,19,22H,3-4,13H2,1-2H3/t19-/m0/s1
InChIKeyCKBJVYGDRFVWBO-IBGZPJMESA-N
MW430.49 g/mol
LogP3.44
Rot. Bonds7

About N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 41094726) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID41094726
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCC(=O)N1N=C(c2cccc(NS(=O)(=O)CC)c2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O5S/c1-3-20(25)23-19(15-8-6-10-17(12-15)24(26)27)13-18(21-23)14-7-5-9-16(11-14)22-30(28,29)4-2/h5-12,19,22H,3-4,13H2,1-2H3/t19-/m0/s1
InChIKeyCKBJVYGDRFVWBO-IBGZPJMESA-N
XLogP3.44
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3488456
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
N-[3-[(3R)-3-(3-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081182
N-[3-[(3R)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655971
N-[3-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655974
N-[3-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543228
N-[4-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043461
N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93130322
N-[4-[(3R)-3-(3-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543177
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 41094726) is N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCC(=O)N1N=C(c2cccc(NS(=O)(=O)CC)c2)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is CKBJVYGDRFVWBO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-3-20(25)23-19(15-8-6-10-17(12-15)24(26)27)13-18(21-23)14-7-5-9-16(11-14)22-30(28,29)4-2/h5-12,19,22H,3-4,13H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 430.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 41094726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).