5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C15H16ClN5O4 — CID 135642253

IUPAC5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)n[nH]1
InChIInChI=1S/C15H16ClN5O4/c1-15(2,3)12-6-10(18-19-12)14(23)20-17-7-8-4-9(16)5-11(13(8)22)21(24)25/h4-7,22H,1-3H3,(H,18,19)(H,20,23)/b17-7+
InChIKeyWHUURCMQVZERQS-REZTVBANSA-N
MW365.78 g/mol
LogP2.74
Rot. Bonds4

About 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135642253) has the molecular formula C15H16ClN5O4 and a molecular weight of 365.78 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135642253
Molecular FormulaC15H16ClN5O4
Molecular Weight365.78 g/mol
Exact Mass365.09
IUPAC Name5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)n[nH]1
InChIInChI=1S/C15H16ClN5O4/c1-15(2,3)12-6-10(18-19-12)14(23)20-17-7-8-4-9(16)5-11(13(8)22)21(24)25/h4-7,22H,1-3H3,(H,18,19)(H,20,23)/b17-7+
InChIKeyWHUURCMQVZERQS-REZTVBANSA-N
XLogP2.74
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135952608
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
3-chloro-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135784566
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 135716129
5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6863416
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 876788
4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171135932
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-cyanoacetamide
CID 3254960

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135642253) is 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is WHUURCMQVZERQS-REZTVBANSA-N. The full InChI is InChI=1S/C15H16ClN5O4/c1-15(2,3)12-6-10(18-19-12)14(23)20-17-7-8-4-9(16)5-11(13(8)22)21(24)25/h4-7,22H,1-3H3,(H,18,19)(H,20,23)/b17-7+.
What are the key properties of 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 365.78 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135642253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).