(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone

C16H24F2N4O — CID 118769096

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C16H24F2N4O/c17-16(18)22-10-7-14(19-22)15(23)21-9-4-8-20(11-12-21)13-5-2-1-3-6-13/h7,10,13,16H,1-6,8-9,11-12H2
InChIKeyFLHJIFVPLWEQRX-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.76
Rot. Bonds3

About (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone

(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone (PubChem CID 118769096) has the molecular formula C16H24F2N4O and a molecular weight of 326.39 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone
PubChem CID118769096
Molecular FormulaC16H24F2N4O
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C16H24F2N4O/c17-16(18)22-10-7-14(19-22)15(23)21-9-4-8-20(11-12-21)13-5-2-1-3-6-13/h7,10,13,16H,1-6,8-9,11-12H2
InChIKeyFLHJIFVPLWEQRX-UHFFFAOYSA-N
XLogP2.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(difluoromethyl)pyrazol-3-yl]-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]methanone
CID 46969146
[1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70713232
[1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone
CID 91780523
ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 4866590
(4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone
CID 135088139
(2-cyclopropylmorpholin-4-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 90649833
[1-(difluoromethyl)pyrazol-3-yl]-[(3S)-3-pyrazin-2-ylpiperidin-1-yl]methanone
CID 51590865
(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone
CID 42240876
[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]methanone
CID 95844761
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 70776141
[1-(difluoromethyl)pyrazol-3-yl]-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methanone
CID 97204545
[1-(difluoromethyl)pyrazol-3-yl]-(4-hydroxy-3,4-dimethylpiperidin-1-yl)methanone
CID 78086744

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone (CID 118769096) is (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone is O=C(c1ccn(C(F)F)n1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is FLHJIFVPLWEQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O/c17-16(18)22-10-7-14(19-22)15(23)21-9-4-8-20(11-12-21)13-5-2-1-3-6-13/h7,10,13,16H,1-6,8-9,11-12H2.
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 326.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 118769096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).