2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H15F3N4O3 — CID 107464182

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(C)cc1NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-4-6-7(5-18(3)17-6)15-9(21)16-10(2,8(19)20)11(12,13)14/h5H,4H2,1-3H3,(H,19,20)(H2,15,16,21)
InChIKeySMJHPTXRAJAKDP-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.51
Rot. Bonds4

About 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 107464182) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID107464182
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nn(C)cc1NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-4-6-7(5-18(3)17-6)15-9(21)16-10(2,8(19)20)11(12,13)14/h5H,4H2,1-3H3,(H,19,20)(H2,15,16,21)
InChIKeySMJHPTXRAJAKDP-UHFFFAOYSA-N
XLogP1.51
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107464162
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107464409
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbutanamide
CID 107463044
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
CID 107464180
2-(aminomethyl)-N-(3-ethyl-1-methylpyrazol-4-yl)-4,4-dimethylpentanamide
CID 107473003
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-methylbutanamide
CID 107463141
2-[(3-ethyl-1-methylpyrazol-4-yl)amino]-N-phenylacetamide
CID 107462698
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107464187
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 102810141
cis-(1R,3S)-3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320313
N-(2,2-dimethylpropyl)-3-ethyl-1-methylpyrazol-4-amine
CID 115898031
N-(3-ethyl-1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 103908575

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 107464182) is 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1nn(C)cc1NC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SMJHPTXRAJAKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-4-6-7(5-18(3)17-6)15-9(21)16-10(2,8(19)20)11(12,13)14/h5H,4H2,1-3H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 308.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 107464182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).