N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide

C15H14ClFN4O — CID 6893297

IUPACN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)C1CC1
InChIInChI=1S/C15H14ClFN4O/c1-9-13(8-18-19-15(22)10-2-3-10)14(16)21(20-9)12-6-4-11(17)5-7-12/h4-8,10H,2-3H2,1H3,(H,19,22)/b18-8+
InChIKeyNSSNYOUZZAOCMR-QGMBQPNBSA-N
MW320.75 g/mol
LogP2.83
Rot. Bonds4

About N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide

N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide (PubChem CID 6893297) has the molecular formula C15H14ClFN4O and a molecular weight of 320.75 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide
PubChem CID6893297
Molecular FormulaC15H14ClFN4O
Molecular Weight320.75 g/mol
Exact Mass320.08
IUPAC NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)C1CC1
InChIInChI=1S/C15H14ClFN4O/c1-9-13(8-18-19-15(22)10-2-3-10)14(16)21(20-9)12-6-4-11(17)5-7-12/h4-8,10H,2-3H2,1H3,(H,19,22)/b18-8+
InChIKeyNSSNYOUZZAOCMR-QGMBQPNBSA-N
XLogP2.83
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 52.83
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

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
CID 6865415
tert-butyl N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]carbamate
CID 6420883
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-1,2,4-triazin-5(4H)-one
CID 135454363
[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
CID 6875419
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-6-methyl-1,2,4-triazin-5-ol
CID 135454378
N'-[(Z)-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-YL)methylidene]methoxycarbohydrazide
CID 5399642
methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
CID 6893196
2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135520035
1-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 9734128
1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide
CID 6212813
N'-[(E)-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]benzohydrazide
CID 6869071
[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]urea
CID 9642023

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide (CID 6893297) is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)C1CC1.
What is the InChIKey of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide?
The InChIKey is NSSNYOUZZAOCMR-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14ClFN4O/c1-9-13(8-18-19-15(22)10-2-3-10)14(16)21(20-9)12-6-4-11(17)5-7-12/h4-8,10H,2-3H2,1H3,(H,19,22)/b18-8+.
What are the key properties of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide?
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide has a molecular weight of 320.75 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide is sourced from PubChem (CID 6893297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).