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

C21H22ClN5O — CID 1184953

IUPAC3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C21H22ClN5O/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)
InChIKeyOPMCNQISGUPDPK-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.34
Rot. Bonds7

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

3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 1184953) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID1184953
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCN(CC)c1ccc(C=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C21H22ClN5O/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)
InChIKeyOPMCNQISGUPDPK-UHFFFAOYSA-N
XLogP4.34
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.34
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

N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 5450584
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
3-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6866068
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 136861796
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-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128451
3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide (CID 1184953) is 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is CCN(CC)c1ccc(C=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is OPMCNQISGUPDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/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).
What are the key properties of 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1184953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).