N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide

C23H25N3O3 — CID 162654237

IUPACN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H25N3O3/c1-16-3-6-18(23(28)25-21-9-12-29-15-22(21)27)14-19(16)13-17-4-7-20(8-5-17)26-11-2-10-24-26/h2-8,10-11,14,21-22,27H,9,12-13,15H2,1H3,(H,25,28)/t21-,22-/m0/s1
InChIKeyNONWVMJYROEIFA-VXKWHMMOSA-N
MW391.47 g/mol
LogP2.65
Rot. Bonds5

About N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide

N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide (PubChem CID 162654237) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide
PubChem CID162654237
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H25N3O3/c1-16-3-6-18(23(28)25-21-9-12-29-15-22(21)27)14-19(16)13-17-4-7-20(8-5-17)26-11-2-10-24-26/h2-8,10-11,14,21-22,27H,9,12-13,15H2,1H3,(H,25,28)/t21-,22-/m0/s1
InChIKeyNONWVMJYROEIFA-VXKWHMMOSA-N
XLogP2.65
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The IUPAC name of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide (CID 162654237) is N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide is Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
The InChIKey is NONWVMJYROEIFA-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-3-6-18(23(28)25-21-9-12-29-15-22(21)27)14-19(16)13-17-4-7-20(8-5-17)26-11-2-10-24-26/h2-8,10-11,14,21-22,27H,9,12-13,15H2,1H3,(H,25,28)/t21-,22-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide?
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide has a molecular weight of 391.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 162654237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).