5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid

C9H7N3O5 — CID 3151588

IUPAC5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C9H7N3O5/c13-9(14)8-2-1-7(17-8)5-11-4-6(3-10-11)12(15)16/h1-4H,5H2,(H,13,14)
InChIKeyIBTMBLNQUGWDNZ-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.13
Rot. Bonds4

About 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid

5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 3151588) has the molecular formula C9H7N3O5 and a molecular weight of 237.17 g/mol. Its IUPAC name is 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID3151588
Molecular FormulaC9H7N3O5
Molecular Weight237.17 g/mol
Exact Mass237.04
IUPAC Name5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C9H7N3O5/c13-9(14)8-2-1-7(17-8)5-11-4-6(3-10-11)12(15)16/h1-4H,5H2,(H,13,14)
InChIKeyIBTMBLNQUGWDNZ-UHFFFAOYSA-N
XLogP1.13
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]azepane
CID 844093
5-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid methyl ester
CID 948805
N-(3-fluorophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5002435
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
CID 658387
5-Pyrazol-1-ylmethyl-furan-2-carboxylic acid
CID 777837
[5-[(4-Nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 844629
5-[(4-chloro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 580504
N-(furan-2-ylmethyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 844754
N,N-diethyl-5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furamide
CID 903500
5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoic acid
CID 1091758
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanone
CID 4138061
5-[(4-bromo-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 914237

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid (CID 3151588) is 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is IBTMBLNQUGWDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5/c13-9(14)8-2-1-7(17-8)5-11-4-6(3-10-11)12(15)16/h1-4H,5H2,(H,13,14).
What are the key properties of 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid?
5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 237.17 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3151588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).