5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C16H19N5O5 — CID 135952608

IUPAC5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)c2cc(C(C)(C)C)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O5/c1-16(2,3)12-7-10(18-19-12)15(23)20-17-8-9-5-6-11(22)14(26-4)13(9)21(24)25/h5-8,22H,1-4H3,(H,18,19)(H,20,23)/b17-8-
InChIKeyDRABVJCBEMIIGN-IUXPMGMMSA-N
MW361.36 g/mol
LogP2.09
Rot. Bonds5

About 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135952608) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135952608
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)c2cc(C(C)(C)C)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O5/c1-16(2,3)12-7-10(18-19-12)15(23)20-17-8-9-5-6-11(22)14(26-4)13(9)21(24)25/h5-8,22H,1-4H3,(H,18,19)(H,20,23)/b17-8-
InChIKeyDRABVJCBEMIIGN-IUXPMGMMSA-N
XLogP2.09
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135644192
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135514234
methyl N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]carbamate
CID 135642261
5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155
5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135642253
2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 136714380
5-tert-butyl-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 775843
5-tert-butyl-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6890780
5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 5221526
2-fluoro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 136713263

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135952608) is 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1c(O)ccc(/C=N\NC(=O)c2cc(C(C)(C)C)[nH]n2)c1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is DRABVJCBEMIIGN-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-16(2,3)12-7-10(18-19-12)15(23)20-17-8-9-5-6-11(22)14(26-4)13(9)21(24)25/h5-8,22H,1-4H3,(H,18,19)(H,20,23)/b17-8-.
What are the key properties of 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135952608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).