N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide

C18H23N3O4 — CID 91785949

IUPACN-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCCO)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H23N3O4/c22-8-10-25-17-5-9-24-13-16(17)20-18(23)15-4-1-3-14(11-15)12-21-7-2-6-19-21/h1-4,6-7,11,16-17,22H,5,8-10,12-13H2,(H,20,23)/t16-,17+/m1/s1
InChIKeyWILKICFRJJQMAM-SJORKVTESA-N
MW345.40 g/mol
LogP0.83
Rot. Bonds7

About N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide

N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide (PubChem CID 91785949) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
PubChem CID91785949
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCCO)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H23N3O4/c22-8-10-25-17-5-9-24-13-16(17)20-18(23)15-4-1-3-14(11-15)12-21-7-2-6-19-21/h1-4,6-7,11,16-17,22H,5,8-10,12-13H2,(H,20,23)/t16-,17+/m1/s1
InChIKeyWILKICFRJJQMAM-SJORKVTESA-N
XLogP0.83
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4R)-4-methoxyoxan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 136587620
6-amino-N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91769238
3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
CID 91786755
4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]oxane-4-carboxylic acid
CID 72920386
N-(1-methylsulfonylpiperidin-4-yl)-3-(pyrazol-1-ylmethyl)benzamide
CID 70748260
N-[(3S,4R)-3-[2-(dimethylamino)ethoxy]oxan-4-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 91790068
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
N-[3-(2-hydroxyethoxy)oxan-4-yl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 156608304
N-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 42592717
2-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-carboxamide
CID 91777487
N-[3-(pyrazol-1-ylmethyl)phenyl]oxane-4-carboxamide
CID 39190126
N-(2-propoxyethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 70772428

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide (CID 91785949) is N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide is O=C(N[C@@H]1COCC[C@@H]1OCCO)c1cccc(Cn2cccn2)c1.
What is the InChIKey of N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is WILKICFRJJQMAM-SJORKVTESA-N. The full InChI is InChI=1S/C18H23N3O4/c22-8-10-25-17-5-9-24-13-16(17)20-18(23)15-4-1-3-14(11-15)12-21-7-2-6-19-21/h1-4,6-7,11,16-17,22H,5,8-10,12-13H2,(H,20,23)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide?
N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 345.40 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(2-hydroxyethoxy)oxan-3-yl]-3-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 91785949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).