3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

C12H17N3O3 — CID 63782962

IUPAC3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCn1cc(NC(=O)C2CCCC(C(=O)O)C2)cn1
InChIInChI=1S/C12H17N3O3/c1-15-7-10(6-13-15)14-11(16)8-3-2-4-9(5-8)12(17)18/h6-9H,2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyMYEFJDUCFNJFEI-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.25
Rot. Bonds3

About 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63782962) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63782962
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCn1cc(NC(=O)C2CCCC(C(=O)O)C2)cn1
InChIInChI=1S/C12H17N3O3/c1-15-7-10(6-13-15)14-11(16)8-3-2-4-9(5-8)12(17)18/h6-9H,2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyMYEFJDUCFNJFEI-UHFFFAOYSA-N
XLogP1.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63782962) is 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cn1cc(NC(=O)C2CCCC(C(=O)O)C2)cn1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MYEFJDUCFNJFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15-7-10(6-13-15)14-11(16)8-3-2-4-9(5-8)12(17)18/h6-9H,2-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63782962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).