(2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C19H16ClN3O2 — CID 42044462

IUPAC(2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cnn(-c2ccccc2)c1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C19H16ClN3O2/c20-15-6-7-17-14(8-15)9-18(25-17)19(24)21-10-13-11-22-23(12-13)16-4-2-1-3-5-16/h1-8,11-12,18H,9-10H2,(H,21,24)/t18-/m0/s1
InChIKeyKPQVLLFQTWUDTH-SFHVURJKSA-N
MW353.81 g/mol
LogP3.15
Rot. Bonds4

About (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 42044462) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID42044462
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name(2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cnn(-c2ccccc2)c1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C19H16ClN3O2/c20-15-6-7-17-14(8-15)9-18(25-17)19(24)21-10-13-11-22-23(12-13)16-4-2-1-3-5-16/h1-8,11-12,18H,9-10H2,(H,21,24)/t18-/m0/s1
InChIKeyKPQVLLFQTWUDTH-SFHVURJKSA-N
XLogP3.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705155
(2R)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705156
(2R)-5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006574
(2S)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9079755
5-chloro-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17446513
N-benzyl-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 146132730
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
2-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60790945
(2S)-5-chloro-N-(1-methylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 32606463
(2S)-5-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41267418
(2R)-5-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51497719

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 42044462) is (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NCc1cnn(-c2ccccc2)c1)[C@@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KPQVLLFQTWUDTH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-15-6-7-17-14(8-15)9-18(25-17)19(24)21-10-13-11-22-23(12-13)16-4-2-1-3-5-16/h1-8,11-12,18H,9-10H2,(H,21,24)/t18-/m0/s1.
What are the key properties of (2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 3.15, 4 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-phenylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42044462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).