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

C13H13N5O4 — CID 3249999

IUPACN-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(C)c2O)n[nH]1
InChIInChI=1S/C13H13N5O4/c1-7-3-10(18(21)22)5-9(12(7)19)6-14-17-13(20)11-4-8(2)15-16-11/h3-6,19H,1-2H3,(H,15,16)(H,17,20)
InChIKeyAYMCYGLDHHRKGY-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.40
Rot. Bonds4

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

N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 3249999) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID3249999
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC NameN-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(C)c2O)n[nH]1
InChIInChI=1S/C13H13N5O4/c1-7-3-10(18(21)22)5-9(12(7)19)6-14-17-13(20)11-4-8(2)15-16-11/h3-6,19H,1-2H3,(H,15,16)(H,17,20)
InChIKeyAYMCYGLDHHRKGY-UHFFFAOYSA-N
XLogP1.40
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 3249999) is N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NN=Cc2cc([N+](=O)[O-])cc(C)c2O)n[nH]1.
What is the InChIKey of N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is AYMCYGLDHHRKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-7-3-10(18(21)22)5-9(12(7)19)6-14-17-13(20)11-4-8(2)15-16-11/h3-6,19H,1-2H3,(H,15,16)(H,17,20).
What are the key properties of N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 303.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 3249999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).