methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate

C21H21FN2O4 — CID 67108000

IUPACmethyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate
SMILESCOCCn1cc(-c2ccc(OCc3ccc(F)cc3)c(C(=O)OC)c2)cn1
InChIInChI=1S/C21H21FN2O4/c1-26-10-9-24-13-17(12-23-24)16-5-8-20(19(11-16)21(25)27-2)28-14-15-3-6-18(22)7-4-15/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyJHKDXHUXMLNNAW-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.70
Rot. Bonds8

About methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate

methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate (PubChem CID 67108000) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate
PubChem CID67108000
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Namemethyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate
SMILESCOCCn1cc(-c2ccc(OCc3ccc(F)cc3)c(C(=O)OC)c2)cn1
InChIInChI=1S/C21H21FN2O4/c1-26-10-9-24-13-17(12-23-24)16-5-8-20(19(11-16)21(25)27-2)28-14-15-3-6-18(22)7-4-15/h3-8,11-13H,9-10,14H2,1-2H3
InChIKeyJHKDXHUXMLNNAW-UHFFFAOYSA-N
XLogP3.70
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(tert-butyl)-1H-pyrazol-4-yl][2-(3-fluoropropoxy)phenyl]methanone
CID 2768408
2-[2-[[3-[3-(2-Amino-2-oxoethyl)-2-fluorophenyl]-5-(1-methylpyrazol-4-yl)phenyl]methoxy]phenyl]acetic acid
CID 121379599
5-(1-Methylpyrazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132041675
5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[4-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]benzoic acid
CID 139491193
2-[4-ethoxy-3-[5-fluoro-2-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648979
2-(Aminomethyl)-6-(1-methylpyrazol-4-yl)chromen-4-one;hydrochloride
CID 126484806
2-fluoro-5-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]benzamide
CID 72856220
4-[[1-(Difluoromethyl)pyrazol-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183211
4-[(1-Methylpyrazol-4-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183359
4-[(1-Ethylpyrazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183363
4-[(4-Methylpyrazol-1-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183480
4-(2-Pyrazol-1-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate (CID 67108000) is methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate is COCCn1cc(-c2ccc(OCc3ccc(F)cc3)c(C(=O)OC)c2)cn1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate?
The InChIKey is JHKDXHUXMLNNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-26-10-9-24-13-17(12-23-24)16-5-8-20(19(11-16)21(25)27-2)28-14-15-3-6-18(22)7-4-15/h3-8,11-13H,9-10,14H2,1-2H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate?
methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate has a molecular weight of 384.41 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methoxy]-5-[1-(2-methoxyethyl)pyrazol-4-yl]benzoate is sourced from PubChem (CID 67108000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).