2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid

C18H22FN3O3 — CID 122109668

IUPAC2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
SMILESCCc1c(C(=O)Nc2ccc(CC(=O)O)c(F)c2)cnn1CC(C)C
InChIInChI=1S/C18H22FN3O3/c1-4-16-14(9-20-22(16)10-11(2)3)18(25)21-13-6-5-12(7-17(23)24)15(19)8-13/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyONBFWFNFWDUGDR-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.12
Rot. Bonds7

About 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid

2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid (PubChem CID 122109668) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
PubChem CID122109668
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
SMILESCCc1c(C(=O)Nc2ccc(CC(=O)O)c(F)c2)cnn1CC(C)C
InChIInChI=1S/C18H22FN3O3/c1-4-16-14(9-20-22(16)10-11(2)3)18(25)21-13-6-5-12(7-17(23)24)15(19)8-13/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyONBFWFNFWDUGDR-UHFFFAOYSA-N
XLogP3.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109666
4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid
CID 120530769
2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid
CID 122109658
2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 120526226
5-ethyl-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 109478350
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 109468532
2-[4-[(5-tert-butylpyridine-2-carbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109585
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109954
5-[[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 120527267
5-ethyl-N-(4-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119043473
N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124861480

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid (CID 122109668) is 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid is CCc1c(C(=O)Nc2ccc(CC(=O)O)c(F)c2)cnn1CC(C)C.
What is the InChIKey of 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid?
The InChIKey is ONBFWFNFWDUGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-4-16-14(9-20-22(16)10-11(2)3)18(25)21-13-6-5-12(7-17(23)24)15(19)8-13/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid?
2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid has a molecular weight of 347.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122109668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).