[4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C18H21F3N4O — CID 55981640

IUPAC[4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cnn(-c2ccc(C(=O)N3CCCN(CC(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C18H21F3N4O/c1-14-11-22-25(12-14)16-5-3-15(4-6-16)17(26)24-8-2-7-23(9-10-24)13-18(19,20)21/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyYMRJWTSGTCMHSG-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.89
Rot. Bonds3

About [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55981640) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55981640
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name[4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cnn(-c2ccc(C(=O)N3CCCN(CC(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C18H21F3N4O/c1-14-11-22-25(12-14)16-5-3-15(4-6-16)17(26)24-8-2-7-23(9-10-24)13-18(19,20)21/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyYMRJWTSGTCMHSG-UHFFFAOYSA-N
XLogP2.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methylpyrazol-1-yl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55790458
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 60508579
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 55774759
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 99698437
N-methyl-N-propan-2-yl-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55685299
(6-fluoro-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 63979493
[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55849759
[2-(2-hydroxyethyl)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 110895266
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 119662578
(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844309
(2R)-4-[4-(4-methylpyrazol-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 129415319
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55850014

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55981640) is [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is Cc1cnn(-c2ccc(C(=O)N3CCCN(CC(F)(F)F)CC3)cc2)c1.
What is the InChIKey of [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YMRJWTSGTCMHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-14-11-22-25(12-14)16-5-3-15(4-6-16)17(26)24-8-2-7-23(9-10-24)13-18(19,20)21/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 366.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpyrazol-1-yl)phenyl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55981640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).