[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone

C22H20ClF3N4O — CID 59632436

IUPAC[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCCNCC1
InChIInChI=1S/C22H20ClF3N4O/c23-17-4-1-2-5-18(17)30-19(14-20(28-30)22(24,25)26)15-6-8-16(9-7-15)21(31)29-12-3-10-27-11-13-29/h1-2,4-9,14,27H,3,10-13H2
InChIKeyUXCFUAIKPUHDCH-UHFFFAOYSA-N
MW448.88 g/mol
LogP4.65
Rot. Bonds3

About [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone

[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 59632436) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID59632436
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCCNCC1
InChIInChI=1S/C22H20ClF3N4O/c23-17-4-1-2-5-18(17)30-19(14-20(28-30)22(24,25)26)15-6-8-16(9-7-15)21(31)29-12-3-10-27-11-13-29/h1-2,4-9,14,27H,3,10-13H2
InChIKeyUXCFUAIKPUHDCH-UHFFFAOYSA-N
XLogP4.65
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone (CID 59632436) is [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone is O=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCCNCC1.
What is the InChIKey of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is UXCFUAIKPUHDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c23-17-4-1-2-5-18(17)30-19(14-20(28-30)22(24,25)26)15-6-8-16(9-7-15)21(31)29-12-3-10-27-11-13-29/h1-2,4-9,14,27H,3,10-13H2.
What are the key properties of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone?
[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 448.88 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 59632436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).