2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid

C13H17F2N3O3 — CID 136556229

IUPAC2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cnn(C(F)F)c1)C1CCCCC1
InChIInChI=1S/C13H17F2N3O3/c14-13(15)18-7-9(6-16-18)12(21)17(8-11(19)20)10-4-2-1-3-5-10/h6-7,10,13H,1-5,8H2,(H,19,20)
InChIKeyYLPYKYZDLTXUIW-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.14
Rot. Bonds5

About 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid

2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid (PubChem CID 136556229) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid
PubChem CID136556229
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cnn(C(F)F)c1)C1CCCCC1
InChIInChI=1S/C13H17F2N3O3/c14-13(15)18-7-9(6-16-18)12(21)17(8-11(19)20)10-4-2-1-3-5-10/h6-7,10,13H,1-5,8H2,(H,19,20)
InChIKeyYLPYKYZDLTXUIW-UHFFFAOYSA-N
XLogP2.14
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopentyl-(1-methylpyrazole-4-carbonyl)amino]acetic acid
CID 54926515
2-[4-(dicyclohexylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19500473
N-[2-(tert-butylamino)-2-oxoethyl]-N-cyclopentyl-1-propan-2-ylpyrazole-4-carboxamide
CID 4582597
2-[(1-tert-butylpyrazole-4-carbonyl)-cyclopropylamino]acetic acid
CID 119194565
2-[cyclohexyl-(6-methylpyridazine-4-carbonyl)amino]acetic acid
CID 136556228
N-(2-chloroethyl)-N-cyclohexyl-1-methylpyrazole-4-carboxamide
CID 55186075
2-[cyclopentyl(2-pyrazol-1-ylpropanoyl)amino]acetic acid
CID 54926658
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195523
2-[cyclobutyl-(3-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
CID 154740857
2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone
CID 122241058
2-[cyclohexyl-(1,2-diphenylimidazole-4-carbonyl)amino]acetic acid
CID 170715846
2-[cyclopentyl(2,3-dihydro-1,4-dioxine-5-carbonyl)amino]acetic acid
CID 60826600

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid (CID 136556229) is 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid is O=C(O)CN(C(=O)c1cnn(C(F)F)c1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid?
The InChIKey is YLPYKYZDLTXUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c14-13(15)18-7-9(6-16-18)12(21)17(8-11(19)20)10-4-2-1-3-5-10/h6-7,10,13H,1-5,8H2,(H,19,20).
What are the key properties of 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid?
2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid has a molecular weight of 301.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[1-(difluoromethyl)pyrazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 136556229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).