4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C14H18F3N3O3 — CID 119229466

IUPAC4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1ncc(C(=O)NC2CCC(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-2-20-11(14(15,16)17)10(7-18-20)12(21)19-9-5-3-8(4-6-9)13(22)23/h7-9H,2-6H2,1H3,(H,19,21)(H,22,23)
InChIKeyVRQLIEWCPDCNRA-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.30
Rot. Bonds4

About 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229466) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229466
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCn1ncc(C(=O)NC2CCC(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-2-20-11(14(15,16)17)10(7-18-20)12(21)19-9-5-3-8(4-6-9)13(22)23/h7-9H,2-6H2,1H3,(H,19,21)(H,22,23)
InChIKeyVRQLIEWCPDCNRA-UHFFFAOYSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 119229466) is 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is CCn1ncc(C(=O)NC2CCC(C(=O)O)CC2)c1C(F)(F)F.
What is the InChIKey of 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VRQLIEWCPDCNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-2-20-11(14(15,16)17)10(7-18-20)12(21)19-9-5-3-8(4-6-9)13(22)23/h7-9H,2-6H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).