1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid

C14H15N3O4 — CID 82361785

IUPAC1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid
SMILESCCCc1cc(C(=O)O)nn1-c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H15N3O4/c1-3-4-10-7-12(14(18)19)15-16(10)13-8-11(17(20)21)6-5-9(13)2/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyPCWZGWUSTKMPHY-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.74
Rot. Bonds5

About 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid

1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid (PubChem CID 82361785) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid
PubChem CID82361785
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid
SMILESCCCc1cc(C(=O)O)nn1-c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H15N3O4/c1-3-4-10-7-12(14(18)19)15-16(10)13-8-11(17(20)21)6-5-9(13)2/h5-8H,3-4H2,1-2H3,(H,18,19)
InChIKeyPCWZGWUSTKMPHY-UHFFFAOYSA-N
XLogP2.74
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
CID 82589934
1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3890907
5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
CID 82197695
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
CID 82197730
1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82587224
1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421492
1-(2-methylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82089543
5-ethyl-1-(2-methyl-5-nitrophenyl)triazol-4-amine
CID 79507650
4-ethyl-1-(2-methyl-5-nitrophenyl)piperidine-2-carboxylic acid
CID 114427517
1-(5-nitro-2-propylphenyl)butan-1-one
CID 71011848
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine
CID 84615052

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid (CID 82361785) is 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid is CCCc1cc(C(=O)O)nn1-c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid?
The InChIKey is PCWZGWUSTKMPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-4-10-7-12(14(18)19)15-16(10)13-8-11(17(20)21)6-5-9(13)2/h5-8H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid?
1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82361785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).