4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

C18H21F2N3O2 — CID 122570006

IUPAC4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESCc1nn(C(F)F)cc1-c1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C18H21F2N3O2/c1-11-14(10-23(22-11)18(19)20)12-6-8-13(9-7-12)17(25)21-15-4-2-3-5-16(15)24/h6-10,15-16,18,24H,2-5H2,1H3,(H,21,25)/t15-,16-/m0/s1
InChIKeyDFDKWABQELTALY-HOTGVXAUSA-N
MW349.38 g/mol
LogP3.29
Rot. Bonds4

About 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide

4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (PubChem CID 122570006) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound Name4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
PubChem CID122570006
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
SMILESCc1nn(C(F)F)cc1-c1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1
InChIInChI=1S/C18H21F2N3O2/c1-11-14(10-23(22-11)18(19)20)12-6-8-13(9-7-12)17(25)21-15-4-2-3-5-16(15)24/h6-10,15-16,18,24H,2-5H2,1H3,(H,21,25)/t15-,16-/m0/s1
InChIKeyDFDKWABQELTALY-HOTGVXAUSA-N
XLogP3.29
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The IUPAC name of 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide (CID 122570006) is 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is Cc1nn(C(F)F)cc1-c1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1.
What is the InChIKey of 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
The InChIKey is DFDKWABQELTALY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-11-14(10-23(22-11)18(19)20)12-6-8-13(9-7-12)17(25)21-15-4-2-3-5-16(15)24/h6-10,15-16,18,24H,2-5H2,1H3,(H,21,25)/t15-,16-/m0/s1.
What are the key properties of 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide?
4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide has a molecular weight of 349.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 122570006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).