(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C13H12ClN3O2 — CID 32606463

IUPAC(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCn1cc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cn1
InChIInChI=1S/C13H12ClN3O2/c1-17-7-10(6-15-17)16-13(18)12-5-8-4-9(14)2-3-11(8)19-12/h2-4,6-7,12H,5H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyVDWFCVUFOPJLIM-LBPRGKRZSA-N
MW277.71 g/mol
LogP2.02
Rot. Bonds2

About (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 32606463) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID32606463
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCn1cc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cn1
InChIInChI=1S/C13H12ClN3O2/c1-17-7-10(6-15-17)16-13(18)12-5-8-4-9(14)2-3-11(8)19-12/h2-4,6-7,12H,5H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyVDWFCVUFOPJLIM-LBPRGKRZSA-N
XLogP2.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 126779485
(2R)-5-chloro-N-[1-(2-methoxyethyl)pyrazol-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 96519105
(2R)-5-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51497719
5-chloro-N-(3-chlorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089364
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46652079
(2R)-5-chloro-N-(4-cyanophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26689499
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-(ethylsulfonylamino)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55960335
5-chloro-N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51295628
5-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090235
(2S)-5-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94134387

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 32606463) is (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is Cn1cc(NC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cn1.
What is the InChIKey of (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VDWFCVUFOPJLIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-17-7-10(6-15-17)16-13(18)12-5-8-4-9(14)2-3-11(8)19-12/h2-4,6-7,12H,5H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 277.71 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 32606463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).