N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

C16H19FN4O2S — CID 86847428

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1n[nH]c(C)c1NC(=O)C(C)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2S/c1-9-15(10(2)21-20-9)19-16(23)11(3)24-8-14(22)18-13-6-4-12(17)5-7-13/h4-7,11H,8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyNHBPDJGDBCZJNI-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.86
Rot. Bonds6

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 86847428) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID86847428
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1n[nH]c(C)c1NC(=O)C(C)SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2S/c1-9-15(10(2)21-20-9)19-16(23)11(3)24-8-14(22)18-13-6-4-12(17)5-7-13/h4-7,11H,8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyNHBPDJGDBCZJNI-UHFFFAOYSA-N
XLogP2.86
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(4-fluorophenyl)methylsulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 112777242
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
N-(2-ethyl-6-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639274
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 4791415
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide (CID 86847428) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is Cc1n[nH]c(C)c1NC(=O)C(C)SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is NHBPDJGDBCZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c1-9-15(10(2)21-20-9)19-16(23)11(3)24-8-14(22)18-13-6-4-12(17)5-7-13/h4-7,11H,8H2,1-3H3,(H,18,22)(H,19,23)(H,20,21).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 350.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 86847428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).