2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid

C16H18FN3O3 — CID 119170322

IUPAC2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1c(C(=O)NC(C(=O)O)C(C)C)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3/c1-9(2)14(16(22)23)19-15(21)13-8-18-20(10(13)3)12-6-4-11(17)5-7-12/h4-9,14H,1-3H3,(H,19,21)(H,22,23)
InChIKeyYTFRWJUTBMKJOE-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.16
Rot. Bonds5

About 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid

2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119170322) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119170322
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1c(C(=O)NC(C(=O)O)C(C)C)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3/c1-9(2)14(16(22)23)19-15(21)13-8-18-20(10(13)3)12-6-4-11(17)5-7-12/h4-9,14H,1-3H3,(H,19,21)(H,22,23)
InChIKeyYTFRWJUTBMKJOE-UHFFFAOYSA-N
XLogP2.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119368921
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119360282
1-(4-fluorophenyl)-5-methyl-N-(1-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 46576724
N'-[2-(4-fluorophenoxy)propanoyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
CID 46584217
N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55578660
N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 46584396
N-(2-bromoprop-2-enyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 47438698
N-(2-amino-2-methylpropyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 119627135
1-(4-fluorophenyl)-5-methyl-N-(2-methylbutan-2-yl)pyrazole-4-carboxamide
CID 37133499
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 46583862
1-(4-fluorophenyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 46414979

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 119170322) is 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid is Cc1c(C(=O)NC(C(=O)O)C(C)C)cnn1-c1ccc(F)cc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is YTFRWJUTBMKJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-9(2)14(16(22)23)19-15(21)13-8-18-20(10(13)3)12-6-4-11(17)5-7-12/h4-9,14H,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 319.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119170322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).