[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate

C18H22F3N3O3 — CID 66760693

IUPAC[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2C(OC(N)=O)C(C)(C)C)cc1
InChIInChI=1S/C18H22F3N3O3/c1-17(2,3)15(27-16(22)25)13-9-14(18(19,20)21)23-24(13)10-11-5-7-12(26-4)8-6-11/h5-9,15H,10H2,1-4H3,(H2,22,25)
InChIKeyLJUHHXLNAVWQAW-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.14
Rot. Bonds5

About [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate

[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate (PubChem CID 66760693) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate.

Molecular Properties

Compound Name[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate
PubChem CID66760693
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2C(OC(N)=O)C(C)(C)C)cc1
InChIInChI=1S/C18H22F3N3O3/c1-17(2,3)15(27-16(22)25)13-9-14(18(19,20)21)23-24(13)10-11-5-7-12(26-4)8-6-11/h5-9,15H,10H2,1-4H3,(H2,22,25)
InChIKeyLJUHHXLNAVWQAW-UHFFFAOYSA-N
XLogP4.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methoxyphenyl)carbamate
CID 44589917
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-propoxyphenyl)carbamate
CID 44589918
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-ethoxyphenyl)carbamate
CID 44589975
N-(4-methoxybenzyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 742291
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-(trifluoromethoxy)benzyl)acetamide
CID 38815595
5-(2,6-difluorostyryl)-1-(4-methoxybenzyl)-3-methyl-1H-pyrazole
CID 44626356
2-(1-Methyl-5-{2-[4-(trifluoromethyl)phenoxy]ethyl}pyrazol-3-YL)morpholine
CID 110095038
2-[1-Methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]morpholine
CID 110095039
1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162657299
4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]phenyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 1478288
4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]phenyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 1478331
ethyl {3,5-bis[4-(difluoromethoxy)phenyl]-1H-pyrazol-1-yl}acetate
CID 19586920

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate?
The IUPAC name of [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate (CID 66760693) is [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate.
What is the SMILES notation for [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate?
The canonical SMILES for [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate is COc1ccc(Cn2nc(C(F)(F)F)cc2C(OC(N)=O)C(C)(C)C)cc1.
What is the InChIKey of [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate?
The InChIKey is LJUHHXLNAVWQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-17(2,3)15(27-16(22)25)13-9-14(18(19,20)21)23-24(13)10-11-5-7-12(26-4)8-6-11/h5-9,15H,10H2,1-4H3,(H2,22,25).
What are the key properties of [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate?
[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate has a molecular weight of 385.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl] carbamate is sourced from PubChem (CID 66760693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).