(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide

C12H12ClFN4OS — CID 124854862

IUPAC(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
SMILESCc1nn([C@@H](C)C(=O)N/N=C\c2ccc(F)s2)cc1Cl
InChIInChI=1S/C12H12ClFN4OS/c1-7-10(13)6-18(17-7)8(2)12(19)16-15-5-9-3-4-11(14)20-9/h3-6,8H,1-2H3,(H,16,19)/b15-5-/t8-/m0/s1
InChIKeyXZYFPVGYWKMLRL-DWXJKQSDSA-N
MW314.77 g/mol
LogP2.76
Rot. Bonds4

About (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide

(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide (PubChem CID 124854862) has the molecular formula C12H12ClFN4OS and a molecular weight of 314.77 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
PubChem CID124854862
Molecular FormulaC12H12ClFN4OS
Molecular Weight314.77 g/mol
Exact Mass314.04
IUPAC Name(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
SMILESCc1nn([C@@H](C)C(=O)N/N=C\c2ccc(F)s2)cc1Cl
InChIInChI=1S/C12H12ClFN4OS/c1-7-10(13)6-18(17-7)8(2)12(19)16-15-5-9-3-4-11(14)20-9/h3-6,8H,1-2H3,(H,16,19)/b15-5-/t8-/m0/s1
InChIKeyXZYFPVGYWKMLRL-DWXJKQSDSA-N
XLogP2.76
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-chloropyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 124845774
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 171130784
N-[(5-fluorothiophen-2-yl)methylideneamino]-2-(4-methylpyrazol-1-yl)acetamide
CID 171130709
2-(4-chloro-3-methylpyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19534153
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(5-fluorothiophen-2-yl)methylideneamino]acetamide
CID 171130860
4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 171130855
4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124849210
4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
CID 119055756
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19533950
4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19286884
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19347331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide (CID 124854862) is (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide is Cc1nn([C@@H](C)C(=O)N/N=C\c2ccc(F)s2)cc1Cl.
What is the InChIKey of (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide?
The InChIKey is XZYFPVGYWKMLRL-DWXJKQSDSA-N. The full InChI is InChI=1S/C12H12ClFN4OS/c1-7-10(13)6-18(17-7)8(2)12(19)16-15-5-9-3-4-11(14)20-9/h3-6,8H,1-2H3,(H,16,19)/b15-5-/t8-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide?
(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide has a molecular weight of 314.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 124854862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).