5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid

C11H15F2N3O2 — CID 135371214

IUPAC5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(C2CCC(F)(F)CC2)c(N)c1C(=O)O
InChIInChI=1S/C11H15F2N3O2/c1-6-8(10(17)18)9(14)16(15-6)7-2-4-11(12,13)5-3-7/h7H,2-5,14H2,1H3,(H,17,18)
InChIKeyJCMHHNDCVRKHIQ-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.22
Rot. Bonds2

About 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid

5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 135371214) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid
PubChem CID135371214
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(C2CCC(F)(F)CC2)c(N)c1C(=O)O
InChIInChI=1S/C11H15F2N3O2/c1-6-8(10(17)18)9(14)16(15-6)7-2-4-11(12,13)5-3-7/h7H,2-5,14H2,1H3,(H,17,18)
InChIKeyJCMHHNDCVRKHIQ-UHFFFAOYSA-N
XLogP2.22
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid (CID 135371214) is 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid is Cc1nn(C2CCC(F)(F)CC2)c(N)c1C(=O)O.
What is the InChIKey of 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is JCMHHNDCVRKHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-6-8(10(17)18)9(14)16(15-6)7-2-4-11(12,13)5-3-7/h7H,2-5,14H2,1H3,(H,17,18).
What are the key properties of 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid?
5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 135371214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).