5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide

C17H27F2N3O2 — CID 126808278

IUPAC5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCC(C)Cn1ncc(C(=O)NC[C@H]2CCC[C@@H](CO)C2)c1C(F)F
InChIInChI=1S/C17H27F2N3O2/c1-11(2)9-22-15(16(18)19)14(8-21-22)17(24)20-7-12-4-3-5-13(6-12)10-23/h8,11-13,16,23H,3-7,9-10H2,1-2H3,(H,20,24)/t12-,13+/m0/s1
InChIKeySOEVJRWOBFXYIB-QWHCGFSZSA-N
MW343.42 g/mol
LogP3.01
Rot. Bonds7

About 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide

5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 126808278) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID126808278
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCC(C)Cn1ncc(C(=O)NC[C@H]2CCC[C@@H](CO)C2)c1C(F)F
InChIInChI=1S/C17H27F2N3O2/c1-11(2)9-22-15(16(18)19)14(8-21-22)17(24)20-7-12-4-3-5-13(6-12)10-23/h8,11-13,16,23H,3-7,9-10H2,1-2H3,(H,20,24)/t12-,13+/m0/s1
InChIKeySOEVJRWOBFXYIB-QWHCGFSZSA-N
XLogP3.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 126808278) is 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide is CC(C)Cn1ncc(C(=O)NC[C@H]2CCC[C@@H](CO)C2)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is SOEVJRWOBFXYIB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c1-11(2)9-22-15(16(18)19)14(8-21-22)17(24)20-7-12-4-3-5-13(6-12)10-23/h8,11-13,16,23H,3-7,9-10H2,1-2H3,(H,20,24)/t12-,13+/m0/s1.
What are the key properties of 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide?
5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 343.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 126808278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).