1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid

C12H10ClN3O5 — CID 107345631

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1Cn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C12H10ClN3O5/c1-21-10-3-2-8(13)4-7(10)5-15-6-9(16(19)20)11(14-15)12(17)18/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyOTPNPGTZKMGNRV-UHFFFAOYSA-N
MW311.68 g/mol
LogP2.20
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345631) has the molecular formula C12H10ClN3O5 and a molecular weight of 311.68 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345631
Molecular FormulaC12H10ClN3O5
Molecular Weight311.68 g/mol
Exact Mass311.03
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1Cn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C12H10ClN3O5/c1-21-10-3-2-8(13)4-7(10)5-15-6-9(16(19)20)11(14-15)12(17)18/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyOTPNPGTZKMGNRV-UHFFFAOYSA-N
XLogP2.20
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 52.20
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-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345696
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-[(5-chloro-2-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62059281
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
CID 24650224
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 78853002
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid (CID 107345631) is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid is COc1ccc(Cl)cc1Cn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is OTPNPGTZKMGNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O5/c1-21-10-3-2-8(13)4-7(10)5-15-6-9(16(19)20)11(14-15)12(17)18/h2-4,6H,5H2,1H3,(H,17,18).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 311.68 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).