N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide

C19H17ClN4O3S — CID 19551552

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1ccccc1Sc1ccc(Cl)cc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H17ClN4O3S/c1-2-17(23-12-14(11-21-23)24(26)27)19(25)22-16-5-3-4-6-18(16)28-15-9-7-13(20)8-10-15/h3-12,17H,2H2,1H3,(H,22,25)
InChIKeyAZBLSEIQFVLRMS-UHFFFAOYSA-N
MW416.89 g/mol
LogP5.19
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19551552) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19551552
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1ccccc1Sc1ccc(Cl)cc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C19H17ClN4O3S/c1-2-17(23-12-14(11-21-23)24(26)27)19(25)22-16-5-3-4-6-18(16)28-15-9-7-13(20)8-10-15/h3-12,17H,2H2,1H3,(H,22,25)
InChIKeyAZBLSEIQFVLRMS-UHFFFAOYSA-N
XLogP5.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.89
LogP ≤ 55.19
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-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide
CID 19549253
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19584490
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551831
2-(4-chloropyrazol-1-yl)-N-(2-cyanophenyl)butanamide
CID 19584578
methyl 1-ethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazole-3-carboxylate
CID 19551776
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19529280
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19551552) is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1ccccc1Sc1ccc(Cl)cc1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is AZBLSEIQFVLRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-2-17(23-12-14(11-21-23)24(26)27)19(25)22-16-5-3-4-6-18(16)28-15-9-7-13(20)8-10-15/h3-12,17H,2H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 416.89 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19551552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).