N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

C19H16Cl2N4O3 — CID 2039676

IUPACN-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=Cc3ccc(Cl)c(Cl)c3)[nH]n2)cc1OC
InChIInChI=1S/C19H16Cl2N4O3/c1-27-17-6-4-12(8-18(17)28-2)15-9-16(24-23-15)19(26)25-22-10-11-3-5-13(20)14(21)7-11/h3-10H,1-2H3,(H,23,24)(H,25,26)
InChIKeyPDUYKVZMQQGZMK-UHFFFAOYSA-N
MW419.27 g/mol
LogP4.16
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 2039676) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID2039676
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC NameN-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NN=Cc3ccc(Cl)c(Cl)c3)[nH]n2)cc1OC
InChIInChI=1S/C19H16Cl2N4O3/c1-27-17-6-4-12(8-18(17)28-2)15-9-16(24-23-15)19(26)25-22-10-11-3-5-13(20)14(21)7-11/h3-10H,1-2H3,(H,23,24)(H,25,26)
InChIKeyPDUYKVZMQQGZMK-UHFFFAOYSA-N
XLogP4.16
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6866068
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6865080
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135667005
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2041763
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4023855
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
N-[(2-chlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5161262
N-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4297115
3-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2046118
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 1128568
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351699

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 2039676) is N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NN=Cc3ccc(Cl)c(Cl)c3)[nH]n2)cc1OC.
What is the InChIKey of N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is PDUYKVZMQQGZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c1-27-17-6-4-12(8-18(17)28-2)15-9-16(24-23-15)19(26)25-22-10-11-3-5-13(20)14(21)7-11/h3-10H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 419.27 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2039676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).