3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid

C12H11ClN4O4 — CID 107191089

IUPAC3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
SMILESCn1ccc(CNc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C12H11ClN4O4/c1-16-3-2-7(15-16)6-14-11-9(12(18)19)4-8(17(20)21)5-10(11)13/h2-5,14H,6H2,1H3,(H,18,19)
InChIKeyZFDCHAZVFYGLAJ-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.29
Rot. Bonds5

About 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid

3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid (PubChem CID 107191089) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
PubChem CID107191089
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
SMILESCn1ccc(CNc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C12H11ClN4O4/c1-16-3-2-7(15-16)6-14-11-9(12(18)19)4-8(17(20)21)5-10(11)13/h2-5,14H,6H2,1H3,(H,18,19)
InChIKeyZFDCHAZVFYGLAJ-UHFFFAOYSA-N
XLogP2.29
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

3-chloro-5-nitro-2-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107190315
3-chloro-5-nitro-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419286
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
CID 107191316
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361
3-chloro-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373078
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 82873295
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid (CID 107191089) is 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid is Cn1ccc(CNc2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)n1.
What is the InChIKey of 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid?
The InChIKey is ZFDCHAZVFYGLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-16-3-2-7(15-16)6-14-11-9(12(18)19)4-8(17(20)21)5-10(11)13/h2-5,14H,6H2,1H3,(H,18,19).
What are the key properties of 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid?
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid has a molecular weight of 310.70 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 107191089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).