1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid

C19H23N3O2 — CID 20977795

IUPAC1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(/C(=N/C2CCCCC2)c2ccccc2)c1C
InChIInChI=1S/C19H23N3O2/c1-13-14(2)22(21-17(13)19(23)24)18(15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,23,24)/b20-18+
InChIKeySJDBVGDJRGRMSG-CZIZESTLSA-N
MW325.41 g/mol
LogP3.83
Rot. Bonds3

About 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid

1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid (PubChem CID 20977795) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid
PubChem CID20977795
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(/C(=N/C2CCCCC2)c2ccccc2)c1C
InChIInChI=1S/C19H23N3O2/c1-13-14(2)22(21-17(13)19(23)24)18(15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,23,24)/b20-18+
InChIKeySJDBVGDJRGRMSG-CZIZESTLSA-N
XLogP3.83
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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2-bromo-N-cyclohexyl-1-phenylpropan-1-imine
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2-cycloheptyl-1-phenylpropan-1-one
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benzoic acid;N,N-dimethylcyclohexanamine
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3-methyl-6-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-2-carboxylic acid
CID 175570447
N-benzylidene-N'-cyclohexylbenzenecarboximidamide
CID 102469075
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CID 134920007

Frequently Asked Questions

What is the IUPAC name of 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid (CID 20977795) is 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(/C(=N/C2CCCCC2)c2ccccc2)c1C.
What is the InChIKey of 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The InChIKey is SJDBVGDJRGRMSG-CZIZESTLSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13-14(2)22(21-17(13)19(23)24)18(15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,23,24)/b20-18+.
What are the key properties of 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid?
1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-cyclohexyl-C-phenylcarbonimidoyl)-4,5-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 20977795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).