methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate

C20H18FN3O3 — CID 90385131

IUPACmethyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H18FN3O3/c1-12(13-3-6-16(21)7-4-13)24-19(25)14-5-8-17(15-10-22-23-11-15)18(9-14)20(26)27-2/h3-12H,1-2H3,(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyJCMVHMLGCMABEA-GFCCVEGCSA-N
MW367.38 g/mol
LogP3.49
Rot. Bonds5

About methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate

methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate (PubChem CID 90385131) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate
PubChem CID90385131
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Namemethyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)ccc1-c1cn[nH]c1
InChIInChI=1S/C20H18FN3O3/c1-12(13-3-6-16(21)7-4-13)24-19(25)14-5-8-17(15-10-22-23-11-15)18(9-14)20(26)27-2/h3-12H,1-2H3,(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyJCMVHMLGCMABEA-GFCCVEGCSA-N
XLogP3.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 118662999
3-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 162670833
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-(1H-pyrazol-4-yl)benzamide
CID 90354057
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 118662958
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 90376025
3-acetyl-N-[(1R)-1-phenylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 90385122
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(hydroxymethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 90385133
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1S)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 131636096
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 131636097
US11479533, Example 30
CID 137425472
methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-[3-(1H-pyrazol-4-yl)phenyl]ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate
CID 178318023
(8S)-8-[[3-(1H-pyrazol-4-yl)propanoylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 164631872

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate?
The IUPAC name of methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate (CID 90385131) is methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate is COC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)ccc1-c1cn[nH]c1.
What is the InChIKey of methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate?
The InChIKey is JCMVHMLGCMABEA-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-12(13-3-6-16(21)7-4-13)24-19(25)14-5-8-17(15-10-22-23-11-15)18(9-14)20(26)27-2/h3-12H,1-2H3,(H,22,23)(H,24,25)/t12-/m1/s1.
What are the key properties of methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate?
methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate has a molecular weight of 367.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 90385131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).