(3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C18H21N3O2 — CID 124776517

IUPAC(3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1n1cccn1)[C@H]1COc2ccccc21
InChIInChI=1S/C18H21N3O2/c22-18(14-12-23-17-9-4-1-6-13(14)17)20-15-7-2-3-8-16(15)21-11-5-10-19-21/h1,4-6,9-11,14-16H,2-3,7-8,12H2,(H,20,22)/t14-,15+,16+/m0/s1
InChIKeyLKRIDFVEMHIGMU-ARFHVFGLSA-N
MW311.38 g/mol
LogP2.66
Rot. Bonds3

About (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide

(3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 124776517) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID124776517
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1n1cccn1)[C@H]1COc2ccccc21
InChIInChI=1S/C18H21N3O2/c22-18(14-12-23-17-9-4-1-6-13(14)17)20-15-7-2-3-8-16(15)21-11-5-10-19-21/h1,4-6,9-11,14-16H,2-3,7-8,12H2,(H,20,22)/t14-,15+,16+/m0/s1
InChIKeyLKRIDFVEMHIGMU-ARFHVFGLSA-N
XLogP2.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 124776517) is (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide is O=C(N[C@@H]1CCCC[C@H]1n1cccn1)[C@H]1COc2ccccc21.
What is the InChIKey of (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is LKRIDFVEMHIGMU-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-18(14-12-23-17-9-4-1-6-13(14)17)20-15-7-2-3-8-16(15)21-11-5-10-19-21/h1,4-6,9-11,14-16H,2-3,7-8,12H2,(H,20,22)/t14-,15+,16+/m0/s1.
What are the key properties of (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
(3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,2R)-2-pyrazol-1-ylcyclohexyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 124776517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).