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

C12H10BrN5O4 — CID 3848334

IUPACN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cc(Br)cc([N+](=O)[O-])c2O)n[nH]1
InChIInChI=1S/C12H10BrN5O4/c1-6-2-9(16-15-6)12(20)17-14-5-7-3-8(13)4-10(11(7)19)18(21)22/h2-5,19H,1H3,(H,15,16)(H,17,20)
InChIKeyUCSFBHMUZQMKMI-UHFFFAOYSA-N
MW368.15 g/mol
LogP1.86
Rot. Bonds4

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

N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 3848334) has the molecular formula C12H10BrN5O4 and a molecular weight of 368.15 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID3848334
Molecular FormulaC12H10BrN5O4
Molecular Weight368.15 g/mol
Exact Mass366.99
IUPAC NameN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cc(Br)cc([N+](=O)[O-])c2O)n[nH]1
InChIInChI=1S/C12H10BrN5O4/c1-6-2-9(16-15-6)12(20)17-14-5-7-3-8(13)4-10(11(7)19)18(21)22/h2-5,19H,1H3,(H,15,16)(H,17,20)
InChIKeyUCSFBHMUZQMKMI-UHFFFAOYSA-N
XLogP1.86
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 51.86
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-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 3848334) is N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NN=Cc2cc(Br)cc([N+](=O)[O-])c2O)n[nH]1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is UCSFBHMUZQMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O4/c1-6-2-9(16-15-6)12(20)17-14-5-7-3-8(13)4-10(11(7)19)18(21)22/h2-5,19H,1H3,(H,15,16)(H,17,20).
What are the key properties of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 368.15 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 3848334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).