N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide

C18H23N3O4 — CID 155996126

IUPACN-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCO[C@@H]1COC[C@@H](CNC(=O)c2ccc(Cn3cccn3)cc2)[C@@H]1O
InChIInChI=1S/C18H23N3O4/c1-24-16-12-25-11-15(17(16)22)9-19-18(23)14-5-3-13(4-6-14)10-21-8-2-7-20-21/h2-8,15-17,22H,9-12H2,1H3,(H,19,23)/t15-,16-,17+/m1/s1
InChIKeyMBCFWMYDDQIHAU-ZACQAIPSSA-N
MW345.40 g/mol
LogP0.68
Rot. Bonds6

About N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide

N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 155996126) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID155996126
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCO[C@@H]1COC[C@@H](CNC(=O)c2ccc(Cn3cccn3)cc2)[C@@H]1O
InChIInChI=1S/C18H23N3O4/c1-24-16-12-25-11-15(17(16)22)9-19-18(23)14-5-3-13(4-6-14)10-21-8-2-7-20-21/h2-8,15-17,22H,9-12H2,1H3,(H,19,23)/t15-,16-,17+/m1/s1
InChIKeyMBCFWMYDDQIHAU-ZACQAIPSSA-N
XLogP0.68
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 155996126) is N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide is CO[C@@H]1COC[C@@H](CNC(=O)c2ccc(Cn3cccn3)cc2)[C@@H]1O.
What is the InChIKey of N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is MBCFWMYDDQIHAU-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-24-16-12-25-11-15(17(16)22)9-19-18(23)14-5-3-13(4-6-14)10-21-8-2-7-20-21/h2-8,15-17,22H,9-12H2,1H3,(H,19,23)/t15-,16-,17+/m1/s1.
What are the key properties of N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide?
N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 345.40 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S,5R)-4-hydroxy-5-methoxyoxan-3-yl]methyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 155996126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).