2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 62904242

IUPAC2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cc(NC(=O)C2CCCCC2C(=O)O)cn1
InChIInChI=1S/C14H21N3O3/c1-9(2)17-8-10(7-15-17)16-13(18)11-5-3-4-6-12(11)14(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyVMEXMNAEWPEWJD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.29
Rot. Bonds4

About 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 62904242) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID62904242
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cc(NC(=O)C2CCCCC2C(=O)O)cn1
InChIInChI=1S/C14H21N3O3/c1-9(2)17-8-10(7-15-17)16-13(18)11-5-3-4-6-12(11)14(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyVMEXMNAEWPEWJD-UHFFFAOYSA-N
XLogP2.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 62904242) is 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)n1cc(NC(=O)C2CCCCC2C(=O)O)cn1.
What is the InChIKey of 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VMEXMNAEWPEWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)17-8-10(7-15-17)16-13(18)11-5-3-4-6-12(11)14(19)20/h7-9,11-12H,3-6H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62904242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).