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

C19H20F6N4O2 — CID 55685195

IUPAC[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H20F6N4O2/c1-31-15-11-29(14-5-2-4-13(10-14)19(23,24)25)26-16(15)17(30)28-7-3-6-27(8-9-28)12-18(20,21)22/h2,4-5,10-11H,3,6-9,12H2,1H3
InChIKeyRVCVASLCCGIMFT-UHFFFAOYSA-N
MW450.38 g/mol
LogP3.61
Rot. Bonds4

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

[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55685195) has the molecular formula C19H20F6N4O2 and a molecular weight of 450.38 g/mol. Its IUPAC name is [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55685195
Molecular FormulaC19H20F6N4O2
Molecular Weight450.38 g/mol
Exact Mass450.15
IUPAC Name[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H20F6N4O2/c1-31-15-11-29(14-5-2-4-13(10-14)19(23,24)25)26-16(15)17(30)28-7-3-6-27(8-9-28)12-18(20,21)22/h2,4-5,10-11H,3,6-9,12H2,1H3
InChIKeyRVCVASLCCGIMFT-UHFFFAOYSA-N
XLogP3.61
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 55980227
[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55512361
4-hydroxy-1-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 166225003
2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55512346
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 56807375
[2-(4-chlorophenyl)morpholin-4-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 55947639
N-(1-benzylpiperidin-3-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55655458
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644298
(4-chlorophenyl)methyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 18272683
(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 171934610
4-methoxy-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55749944
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55849759

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55685195) is [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RVCVASLCCGIMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N4O2/c1-31-15-11-29(14-5-2-4-13(10-14)19(23,24)25)26-16(15)17(30)28-7-3-6-27(8-9-28)12-18(20,21)22/h2,4-5,10-11H,3,6-9,12H2,1H3.
What are the key properties of [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 450.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55685195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).