(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone

C19H22F2N4O — CID 136543794

IUPAC(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c(C2CC2)n1
InChIInChI=1S/C19H22F2N4O/c1-23-12-15(18(22-23)13-3-4-13)19(26)25-8-2-7-24(9-10-25)14-5-6-16(20)17(21)11-14/h5-6,11-13H,2-4,7-10H2,1H3
InChIKeyGXKWDPRNZVJFEP-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.93
Rot. Bonds3

About (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone

(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 136543794) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone
PubChem CID136543794
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone
SMILESCn1cc(C(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c(C2CC2)n1
InChIInChI=1S/C19H22F2N4O/c1-23-12-15(18(22-23)13-3-4-13)19(26)25-8-2-7-24(9-10-25)14-5-6-16(20)17(21)11-14/h5-6,11-13H,2-4,7-10H2,1H3
InChIKeyGXKWDPRNZVJFEP-UHFFFAOYSA-N
XLogP2.93
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-(1-methoxypiperidin-4-yl)ethanone
CID 155952819
(3-cyclohexyl-1-methylpyrazol-4-yl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 139003793
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46651776
(3-cyclohexyl-1-methylpyrazol-4-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95348396
(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(2-fluorophenyl)-2-methylpiperazin-1-yl]methanone
CID 126806453
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
1-(3-cyclopropyl-1-methylpyrazol-4-yl)ethanone
CID 83873172
(E)-1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 166318667
4-(4-cyclopropyl-1-methylpyrazol-3-yl)-N-[1-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide
CID 146585967
N-cyclopropyl-4-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113081399
[4-(3,4-difluorophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 86345157

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone (CID 136543794) is (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone is Cn1cc(C(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c(C2CC2)n1.
What is the InChIKey of (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GXKWDPRNZVJFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O/c1-23-12-15(18(22-23)13-3-4-13)19(26)25-8-2-7-24(9-10-25)14-5-6-16(20)17(21)11-14/h5-6,11-13H,2-4,7-10H2,1H3.
What are the key properties of (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone?
(3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 360.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-1-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 136543794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).