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

C21H21N5O6 — CID 1275393

IUPAC1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccn(Cc3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N5O6/c1-30-18-10-15(11-19(31-2)20(18)32-3)12-22-23-21(27)17-8-9-25(24-17)13-14-4-6-16(7-5-14)26(28)29/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyAHKJRBVOWOIXJN-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.63
Rot. Bonds9

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

1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1275393) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1275393
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccn(Cc3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N5O6/c1-30-18-10-15(11-19(31-2)20(18)32-3)12-22-23-21(27)17-8-9-25(24-17)13-14-4-6-16(7-5-14)26(28)29/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyAHKJRBVOWOIXJN-UHFFFAOYSA-N
XLogP2.63
TPSA130.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858252
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499685
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858172
1-[(4-bromophenyl)methyl]-4-nitro-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499935
1-[(4-nitrophenyl)methyl]-N-[(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 3438696
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944
1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1364724
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 6299283
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3584392
1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1027712
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 1275393) is 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is COc1cc(C=NNC(=O)c2ccn(Cc3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is AHKJRBVOWOIXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-30-18-10-15(11-19(31-2)20(18)32-3)12-22-23-21(27)17-8-9-25(24-17)13-14-4-6-16(7-5-14)26(28)29/h4-12H,13H2,1-3H3,(H,23,27).
What are the key properties of 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1275393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).