trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide

C16H16ClFN4O — CID 124842520

IUPACtrans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1nn(C)c(F)c1/C=N\NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClFN4O/c1-9-14(15(18)22(2)21-9)8-19-20-16(23)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,8,12-13H,7H2,1-2H3,(H,20,23)/b19-8-/t12-,13+/m1/s1
InChIKeyCHSWUIWJUISIQD-SCUOVIJBSA-N
MW334.78 g/mol
LogP2.77
Rot. Bonds4

About trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 124842520) has the molecular formula C16H16ClFN4O and a molecular weight of 334.78 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID124842520
Molecular FormulaC16H16ClFN4O
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1nn(C)c(F)c1/C=N\NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClFN4O/c1-9-14(15(18)22(2)21-9)8-19-20-16(23)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,8,12-13H,7H2,1-2H3,(H,20,23)/b19-8-/t12-,13+/m1/s1
InChIKeyCHSWUIWJUISIQD-SCUOVIJBSA-N
XLogP2.77
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-chlorophenyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]cyclopropane-1-carboxamide
CID 16719292
cis-(1S,2R)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40573329
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methylsulfonylpiperidine-4-carboxamide
CID 171130965
2-(4-chlorophenyl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19332081
cis-(1S,2R)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7452524
2-(4-chlorophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 19292791
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124848254
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 40531830
2-(4-chlorophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 19405064
trans-(1R,2R)-2-(4-chlorophenyl)-N-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]cyclopropane-1-carboxamide
CID 126800771
6-(4-chlorophenyl)-N-[(4-fluorophenyl)methylideneamino]-4-methylcyclohex-3-ene-1-carboxamide
CID 170908518

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide (CID 124842520) is trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide is Cc1nn(C)c(F)c1/C=N\NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is CHSWUIWJUISIQD-SCUOVIJBSA-N. The full InChI is InChI=1S/C16H16ClFN4O/c1-9-14(15(18)22(2)21-9)8-19-20-16(23)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,8,12-13H,7H2,1-2H3,(H,20,23)/b19-8-/t12-,13+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 334.78 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-chlorophenyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 124842520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).