2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate

C13H13FN2O3 — CID 75523916

IUPAC2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate
SMILESCOc1ccc(-c2[nH]ncc2C(=O)OCCF)cc1
InChIInChI=1S/C13H13FN2O3/c1-18-10-4-2-9(3-5-10)12-11(8-15-16-12)13(17)19-7-6-14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyOBHXBCCOMLOQQB-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.21
Rot. Bonds5

About 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate

2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate (PubChem CID 75523916) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate
PubChem CID75523916
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate
SMILESCOc1ccc(-c2[nH]ncc2C(=O)OCCF)cc1
InChIInChI=1S/C13H13FN2O3/c1-18-10-4-2-9(3-5-10)12-11(8-15-16-12)13(17)19-7-6-14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyOBHXBCCOMLOQQB-UHFFFAOYSA-N
XLogP2.21
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide;hydrochloride
CID 119405997
ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate
CID 22831672
N-(3-amino-2,2-dimethylpropyl)-5-(4-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide;hydrochloride
CID 119653733
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
N-[4-(4-fluorophenoxy)butyl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78834599
5-(4-methoxyphenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1H-pyrazole-4-carboxamide
CID 78834288
5-(4-methoxyphenyl)-N-[3-(2-methylpropoxy)propyl]-1H-pyrazole-4-carboxamide
CID 86916114
(3-ethylazetidin-1-yl)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 167850096
5-(4-methoxyphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]-1H-pyrazole-4-carboxamide
CID 96565233
N-(3-amino-4-methylpentyl)-5-(4-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide;hydrochloride
CID 119658474
5-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 78834249
7-[[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]amino]heptanoic acid
CID 119227287

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate (CID 75523916) is 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate is COc1ccc(-c2[nH]ncc2C(=O)OCCF)cc1.
What is the InChIKey of 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is OBHXBCCOMLOQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-18-10-4-2-9(3-5-10)12-11(8-15-16-12)13(17)19-7-6-14/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate?
2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 5-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 75523916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).