1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C17H25F2N3O3 — CID 120543946

IUPAC1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cn1ncc(C(=O)NCC2(C(=O)O)CCCCC2)c1C(F)F
InChIInChI=1S/C17H25F2N3O3/c1-11(2)9-22-13(14(18)19)12(8-21-22)15(23)20-10-17(16(24)25)6-4-3-5-7-17/h8,11,14H,3-7,9-10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyBZILJIWEPZDRMX-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.24
Rot. Bonds7

About 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120543946) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120543946
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC Name1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cn1ncc(C(=O)NCC2(C(=O)O)CCCCC2)c1C(F)F
InChIInChI=1S/C17H25F2N3O3/c1-11(2)9-22-13(14(18)19)12(8-21-22)15(23)20-10-17(16(24)25)6-4-3-5-7-17/h8,11,14H,3-7,9-10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyBZILJIWEPZDRMX-UHFFFAOYSA-N
XLogP3.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120543946) is 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)Cn1ncc(C(=O)NCC2(C(=O)O)CCCCC2)c1C(F)F.
What is the InChIKey of 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BZILJIWEPZDRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O3/c1-11(2)9-22-13(14(18)19)12(8-21-22)15(23)20-10-17(16(24)25)6-4-3-5-7-17/h8,11,14H,3-7,9-10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 357.40 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120543946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).