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

C18H21N3O3 — CID 3241789

IUPAC2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H21N3O3/c22-17(15-8-4-5-9-16(15)18(23)24)20-14-10-19-21(12-14)11-13-6-2-1-3-7-13/h1-3,6-7,10,12,15-16H,4-5,8-9,11H2,(H,20,22)(H,23,24)
InChIKeyFMZQRXKMUFIYCN-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.76
Rot. Bonds5

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

2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 3241789) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID3241789
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H21N3O3/c22-17(15-8-4-5-9-16(15)18(23)24)20-14-10-19-21(12-14)11-13-6-2-1-3-7-13/h1-3,6-7,10,12,15-16H,4-5,8-9,11H2,(H,20,22)(H,23,24)
InChIKeyFMZQRXKMUFIYCN-UHFFFAOYSA-N
XLogP2.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 3241789) is 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FMZQRXKMUFIYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(15-8-4-5-9-16(15)18(23)24)20-14-10-19-21(12-14)11-13-6-2-1-3-7-13/h1-3,6-7,10,12,15-16H,4-5,8-9,11H2,(H,20,22)(H,23,24).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3241789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).