N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide

C19H16ClN5O3 — CID 6043949

IUPACN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C\c3cc([N+](=O)[O-])ccc3Cl)[nH]n2)cc1C
InChIInChI=1S/C19H16ClN5O3/c1-11-3-4-13(7-12(11)2)17-9-18(23-22-17)19(26)24-21-10-14-8-15(25(27)28)5-6-16(14)20/h3-10H,1-2H3,(H,22,23)(H,24,26)/b21-10-
InChIKeyIYLKWJHZQLRXLJ-FBHDLOMBSA-N
MW397.82 g/mol
LogP4.02
Rot. Bonds5

About N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide

N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6043949) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6043949
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC NameN-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C\c3cc([N+](=O)[O-])ccc3Cl)[nH]n2)cc1C
InChIInChI=1S/C19H16ClN5O3/c1-11-3-4-13(7-12(11)2)17-9-18(23-22-17)19(26)24-21-10-14-8-15(25(27)28)5-6-16(14)20/h3-10H,1-2H3,(H,22,23)(H,24,26)/b21-10-
InChIKeyIYLKWJHZQLRXLJ-FBHDLOMBSA-N
XLogP4.02
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 4234086
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 1185166
2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
CID 6968325
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 9016544
3-(3,4-dimethylphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890947
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135684320
N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 4278575
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891319
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 6862320

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide (CID 6043949) is N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C\c3cc([N+](=O)[O-])ccc3Cl)[nH]n2)cc1C.
What is the InChIKey of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is IYLKWJHZQLRXLJ-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-11-3-4-13(7-12(11)2)17-9-18(23-22-17)19(26)24-21-10-14-8-15(25(27)28)5-6-16(14)20/h3-10H,1-2H3,(H,22,23)(H,24,26)/b21-10-.
What are the key properties of N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide?
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 397.82 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6043949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).