N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C21H22FN5O — CID 5450584

IUPACN-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C21H22FN5O/c1-3-27(4-2)18-11-5-15(6-12-18)14-23-26-21(28)20-13-19(24-25-20)16-7-9-17(22)10-8-16/h5-14H,3-4H2,1-2H3,(H,24,25)(H,26,28)/b23-14-
InChIKeyBDBNOUZYYYBLSX-UCQKPKSFSA-N
MW379.44 g/mol
LogP3.83
Rot. Bonds7

About N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 5450584) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID5450584
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC NameN-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C21H22FN5O/c1-3-27(4-2)18-11-5-15(6-12-18)14-23-26-21(28)20-13-19(24-25-20)16-7-9-17(22)10-8-16/h5-14H,3-4H2,1-2H3,(H,24,25)(H,26,28)/b23-14-
InChIKeyBDBNOUZYYYBLSX-UCQKPKSFSA-N
XLogP3.83
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
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

3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184953
N-[(4-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128451
N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6867328
3-(4-fluorophenyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 761755
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 136861796
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135683458
N-[(Z)-benzylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 5402992
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 6367976
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 702649
3-(4-fluorophenyl)-N-[(3-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 761754

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 5450584) is N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is CCN(CC)c1ccc(/C=N\NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1.
What is the InChIKey of N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is BDBNOUZYYYBLSX-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-3-27(4-2)18-11-5-15(6-12-18)14-23-26-21(28)20-13-19(24-25-20)16-7-9-17(22)10-8-16/h5-14H,3-4H2,1-2H3,(H,24,25)(H,26,28)/b23-14-.
What are the key properties of N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5450584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).