N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide

C18H16N4O5 — CID 90682256

IUPACN-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NO)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H16N4O5/c1-27-15-8-4-13(5-9-15)16-10-17(18(23)20-24)21(19-16)11-12-2-6-14(7-3-12)22(25)26/h2-10,24H,11H2,1H3,(H,20,23)
InChIKeyJADKCORJRFZGIX-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.63
Rot. Bonds6

About N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide

N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide (PubChem CID 90682256) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
PubChem CID90682256
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC NameN-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NO)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C18H16N4O5/c1-27-15-8-4-13(5-9-15)16-10-17(18(23)20-24)21(19-16)11-12-2-6-14(7-3-12)22(25)26/h2-10,24H,11H2,1H3,(H,20,23)
InChIKeyJADKCORJRFZGIX-UHFFFAOYSA-N
XLogP2.63
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide (CID 90682256) is N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NO)n(Cc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is JADKCORJRFZGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-27-15-8-4-13(5-9-15)16-10-17(18(23)20-24)21(19-16)11-12-2-6-14(7-3-12)22(25)26/h2-10,24H,11H2,1H3,(H,20,23).
What are the key properties of N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide?
N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 368.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 90682256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).