1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid

C12H15F2N5O2 — CID 102644775

IUPAC1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCCc1cc(Cn2nnc(C(=O)O)c2C(F)F)n(CC)n1
InChIInChI=1S/C12H15F2N5O2/c1-3-7-5-8(18(4-2)16-7)6-19-10(11(13)14)9(12(20)21)15-17-19/h5,11H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyPIBKGEXBDCFYTM-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.74
Rot. Bonds6

About 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid

1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644775) has the molecular formula C12H15F2N5O2 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644775
Molecular FormulaC12H15F2N5O2
Molecular Weight299.28 g/mol
Exact Mass299.12
IUPAC Name1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESCCc1cc(Cn2nnc(C(=O)O)c2C(F)F)n(CC)n1
InChIInChI=1S/C12H15F2N5O2/c1-3-7-5-8(18(4-2)16-7)6-19-10(11(13)14)9(12(20)21)15-17-19/h5,11H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyPIBKGEXBDCFYTM-UHFFFAOYSA-N
XLogP1.74
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
5-(difluoromethyl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 102644812
1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 79112919
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899899
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-ethyltriazol-4-amine
CID 79542040
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644775) is 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is CCc1cc(Cn2nnc(C(=O)O)c2C(F)F)n(CC)n1.
What is the InChIKey of 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is PIBKGEXBDCFYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5O2/c1-3-7-5-8(18(4-2)16-7)6-19-10(11(13)14)9(12(20)21)15-17-19/h5,11H,3-4,6H2,1-2H3,(H,20,21).
What are the key properties of 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).