1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

C21H21ClN4O4 — CID 1364724

IUPAC1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O4/c1-28-18-11-20(30-3)19(29-2)10-15(18)12-23-24-21(27)17-8-9-26(25-17)13-14-4-6-16(22)7-5-14/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyOIIOTHIMZFVVMA-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.37
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1364724) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1364724
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1cc(OC)c(OC)cc1C=NNC(=O)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN4O4/c1-28-18-11-20(30-3)19(29-2)10-15(18)12-23-24-21(27)17-8-9-26(25-17)13-14-4-6-16(22)7-5-14/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyOIIOTHIMZFVVMA-UHFFFAOYSA-N
XLogP3.37
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1027712
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392
4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
CID 1275461
1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide
CID 4145229
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411642
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide
CID 1027705
1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275393
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411633
4-bromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-bromophenyl)methyl]pyrazole-3-carboxamide
CID 5499654
N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 6866321

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1364724) is 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is COc1cc(OC)c(OC)cc1C=NNC(=O)c1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is OIIOTHIMZFVVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-28-18-11-20(30-3)19(29-2)10-15(18)12-23-24-21(27)17-8-9-26(25-17)13-14-4-6-16(22)7-5-14/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1364724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).