N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide

C22H23FN4O — CID 46497922

IUPACN-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O/c1-14(2)12-16-4-6-18(7-5-16)20-13-21(26-25-20)22(28)27-24-15(3)17-8-10-19(23)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,25,26)(H,27,28)/b24-15+
InChIKeyBJLAZXJOJRQJTR-BUVRLJJBSA-N
MW378.45 g/mol
LogP4.57
Rot. Bonds6

About N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide

N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 46497922) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID46497922
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC NameN-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O/c1-14(2)12-16-4-6-18(7-5-16)20-13-21(26-25-20)22(28)27-24-15(3)17-8-10-19(23)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,25,26)(H,27,28)/b24-15+
InChIKeyBJLAZXJOJRQJTR-BUVRLJJBSA-N
XLogP4.57
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
CID 3349069
3-(4-fluorophenyl)-N-[(Z)-1-phenylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6143430
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
3-(4-ethylphenyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6044027
3-(4-ethylphenyl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 136808343
3-(4-fluorophenyl)-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
CID 1185508
3-(4-ethylphenyl)-N-(1-pyridin-4-ylethylideneamino)-1H-pyrazole-5-carboxamide
CID 686598
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135625926
3-(4-fluorophenyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 761753
N-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 5343142
3-(4-ethoxyphenyl)-N-[1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4102387

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide (CID 46497922) is N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is BJLAZXJOJRQJTR-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14(2)12-16-4-6-18(7-5-16)20-13-21(26-25-20)22(28)27-24-15(3)17-8-10-19(23)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,25,26)(H,27,28)/b24-15+.
What are the key properties of N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46497922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).