4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid

C15H23F2N3O2 — CID 122032573

IUPAC4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)Cn1ncc(NC2CCC(C(=O)O)CC2)c1C(F)F
InChIInChI=1S/C15H23F2N3O2/c1-9(2)8-20-13(14(16)17)12(7-18-20)19-11-5-3-10(4-6-11)15(21)22/h7,9-11,14,19H,3-6,8H2,1-2H3,(H,21,22)
InChIKeyMJXNFOWUBCXVHX-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.53
Rot. Bonds6

About 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid

4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122032573) has the molecular formula C15H23F2N3O2 and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122032573
Molecular FormulaC15H23F2N3O2
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC Name4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)Cn1ncc(NC2CCC(C(=O)O)CC2)c1C(F)F
InChIInChI=1S/C15H23F2N3O2/c1-9(2)8-20-13(14(16)17)12(7-18-20)19-11-5-3-10(4-6-11)15(21)22/h7,9-11,14,19H,3-6,8H2,1-2H3,(H,21,22)
InChIKeyMJXNFOWUBCXVHX-UHFFFAOYSA-N
XLogP3.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid (CID 122032573) is 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid is CC(C)Cn1ncc(NC2CCC(C(=O)O)CC2)c1C(F)F.
What is the InChIKey of 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is MJXNFOWUBCXVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O2/c1-9(2)8-20-13(14(16)17)12(7-18-20)19-11-5-3-10(4-6-11)15(21)22/h7,9-11,14,19H,3-6,8H2,1-2H3,(H,21,22).
What are the key properties of 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 315.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122032573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).