3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide

C21H21N3O3 — CID 110205762

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccc3c(c2)CCO3)n[nH]1
InChIInChI=1S/C21H21N3O3/c25-13-17(10-14-4-2-1-3-5-14)22-21(26)19-12-18(23-24-19)15-6-7-20-16(11-15)8-9-27-20/h1-7,11-12,17,25H,8-10,13H2,(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyBKIUJAJNASTKJL-KRWDZBQOSA-N
MW363.42 g/mol
LogP2.35
Rot. Bonds6

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 110205762) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID110205762
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccc3c(c2)CCO3)n[nH]1
InChIInChI=1S/C21H21N3O3/c25-13-17(10-14-4-2-1-3-5-14)22-21(26)19-12-18(23-24-19)15-6-7-20-16(11-15)8-9-27-20/h1-7,11-12,17,25H,8-10,13H2,(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyBKIUJAJNASTKJL-KRWDZBQOSA-N
XLogP2.35
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
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(2R)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-phenylpropan-1-ol
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(2S)-2-[[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-3-phenylpropanoic acid
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3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1H-pyrazole-5-carboxamide
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2-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide (CID 110205762) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccc3c(c2)CCO3)n[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is BKIUJAJNASTKJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-13-17(10-14-4-2-1-3-5-14)22-21(26)19-12-18(23-24-19)15-6-7-20-16(11-15)8-9-27-20/h1-7,11-12,17,25H,8-10,13H2,(H,22,26)(H,23,24)/t17-/m0/s1.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 110205762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).