N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide

C19H18FN3O2 — CID 90385133

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(CO)c1)c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c1-12(13-2-5-17(20)6-3-13)23-19(25)14-4-7-18(15(8-14)11-24)16-9-21-22-10-16/h2-10,12,24H,11H2,1H3,(H,21,22)(H,23,25)/t12-/m1/s1
InChIKeyGHHRAYKNHQKBOM-GFCCVEGCSA-N
MW339.37 g/mol
LogP3.20
Rot. Bonds5

About N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 90385133) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide
PubChem CID90385133
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(CO)c1)c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c1-12(13-2-5-17(20)6-3-13)23-19(25)14-4-7-18(15(8-14)11-24)16-9-21-22-10-16/h2-10,12,24H,11H2,1H3,(H,21,22)(H,23,25)/t12-/m1/s1
InChIKeyGHHRAYKNHQKBOM-GFCCVEGCSA-N
XLogP3.20
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide (CID 90385133) is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide is C[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(CO)c1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is GHHRAYKNHQKBOM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-12(13-2-5-17(20)6-3-13)23-19(25)14-4-7-18(15(8-14)11-24)16-9-21-22-10-16/h2-10,12,24H,11H2,1H3,(H,21,22)(H,23,25)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 339.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 90385133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).