(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C13H12ClN3O2 — CID 94134387

IUPAC(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)n[nH]1
InChIInChI=1S/C13H12ClN3O2/c1-7-4-12(17-16-7)15-13(18)11-6-8-5-9(14)2-3-10(8)19-11/h2-5,11H,6H2,1H3,(H2,15,16,17,18)/t11-/m0/s1
InChIKeyZLWGPJDPNRKALA-NSHDSACASA-N
MW277.71 g/mol
LogP2.31
Rot. Bonds2

About (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 94134387) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID94134387
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)n[nH]1
InChIInChI=1S/C13H12ClN3O2/c1-7-4-12(17-16-7)15-13(18)11-6-8-5-9(14)2-3-10(8)19-11/h2-5,11H,6H2,1H3,(H2,15,16,17,18)/t11-/m0/s1
InChIKeyZLWGPJDPNRKALA-NSHDSACASA-N
XLogP2.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-5-chloro-N-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 35035471
5-chloro-N-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42893127
5-chloro-N-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013499
5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090235
(2R)-5-chloro-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006571
5-chloro-N-(3-chlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089364
5-chloro-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51295628
(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 32606463
5-chloro-N-(2-methoxy-5-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013531
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43500568
5-chloro-N-[2-(dimethylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46600537

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 94134387) is (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)n[nH]1.
What is the InChIKey of (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is ZLWGPJDPNRKALA-NSHDSACASA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7-4-12(17-16-7)15-13(18)11-6-8-5-9(14)2-3-10(8)19-11/h2-5,11H,6H2,1H3,(H2,15,16,17,18)/t11-/m0/s1.
What are the key properties of (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 277.71 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 94134387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).