1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide

C19H16ClN5O5 — CID 3584392

IUPAC1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClN5O5/c1-30-15-8-13(18(26)17(9-15)25(28)29)10-21-22-19(27)16-6-7-24(23-16)11-12-2-4-14(20)5-3-12/h2-10,26H,11H2,1H3,(H,22,27)
InChIKeySDAUBVLWXKCHOC-UHFFFAOYSA-N
MW429.82 g/mol
LogP2.97
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 3584392) has the molecular formula C19H16ClN5O5 and a molecular weight of 429.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID3584392
Molecular FormulaC19H16ClN5O5
Molecular Weight429.82 g/mol
Exact Mass429.08
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16ClN5O5/c1-30-15-8-13(18(26)17(9-15)25(28)29)10-21-22-19(27)16-6-7-24(23-16)11-12-2-4-14(20)5-3-12/h2-10,26H,11H2,1H3,(H,22,27)
InChIKeySDAUBVLWXKCHOC-UHFFFAOYSA-N
XLogP2.97
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

1-[(4-chlorophenyl)methyl]-N-[(2,5-dimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1027712
1-[(4-chlorophenyl)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1364724
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858172
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
1-[(2,4-dichlorophenyl)methyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 135411633
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858252
1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275393
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 3603944
1-[(4-chlorophenyl)methyl]-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyrazole-3-carboxamide
CID 1027705
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 135933657
N-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 135717010
1-[(4-chlorophenyl)methyl]-N-[(2-chloroquinolin-3-yl)methylideneamino]pyrazole-3-carboxamide
CID 4145229

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide (CID 3584392) is 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is COc1cc(C=NNC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is SDAUBVLWXKCHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O5/c1-30-15-8-13(18(26)17(9-15)25(28)29)10-21-22-19(27)16-6-7-24(23-16)11-12-2-4-14(20)5-3-12/h2-10,26H,11H2,1H3,(H,22,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 429.82 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 3584392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).