4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide

C21H22FN3O2 — CID 95876220

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NC[C@H](O)c3cccc(F)c3)cc2)n1
InChIInChI=1S/C21H22FN3O2/c1-14-10-15(2)25(24-14)13-16-6-8-17(9-7-16)21(27)23-12-20(26)18-4-3-5-19(22)11-18/h3-11,20,26H,12-13H2,1-2H3,(H,23,27)/t20-/m0/s1
InChIKeyMILNXPMMLZBFIU-FQEVSTJZSA-N
MW367.42 g/mol
LogP3.15
Rot. Bonds6

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 95876220) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide
PubChem CID95876220
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NC[C@H](O)c3cccc(F)c3)cc2)n1
InChIInChI=1S/C21H22FN3O2/c1-14-10-15(2)25(24-14)13-16-6-8-17(9-7-16)21(27)23-12-20(26)18-4-3-5-19(22)11-18/h3-11,20,26H,12-13H2,1-2H3,(H,23,27)/t20-/m0/s1
InChIKeyMILNXPMMLZBFIU-FQEVSTJZSA-N
XLogP3.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
CID 119047806
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-3-phenylbutyl]benzamide
CID 95869297
N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95866889
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3-methylphenyl)propyl]benzamide
CID 100585287
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111480687
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 100585501
4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
CID 119201245
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19294390
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 49014961
N-(3-anilino-3-oxopropyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 131903962
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 48986640

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide (CID 95876220) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NC[C@H](O)c3cccc(F)c3)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is MILNXPMMLZBFIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-14-10-15(2)25(24-14)13-16-6-8-17(9-7-16)21(27)23-12-20(26)18-4-3-5-19(22)11-18/h3-11,20,26H,12-13H2,1-2H3,(H,23,27)/t20-/m0/s1.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 367.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 95876220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).