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

C18H22F3N3O3 — CID 66890824

IUPAC[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2C(NC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C18H22F3N3O3/c1-17(2,3)15(22-16(25)26)13-9-14(18(19,20)21)23-24(13)10-11-5-7-12(27-4)8-6-11/h5-9,15,22H,10H2,1-4H3,(H,25,26)
InChIKeyBYGGRBMYNXTBGQ-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.31
Rot. Bonds5

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

[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 66890824) 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]carbamic acid.

Molecular Properties

Compound Name[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID66890824
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]carbamic acid
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2C(NC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C18H22F3N3O3/c1-17(2,3)15(22-16(25)26)13-9-14(18(19,20)21)23-24(13)10-11-5-7-12(27-4)8-6-11/h5-9,15,22H,10H2,1-4H3,(H,25,26)
InChIKeyBYGGRBMYNXTBGQ-UHFFFAOYSA-N
XLogP4.31
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid (CID 66890824) is [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid is COc1ccc(Cn2nc(C(F)(F)F)cc2C(NC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is BYGGRBMYNXTBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-17(2,3)15(22-16(25)26)13-9-14(18(19,20)21)23-24(13)10-11-5-7-12(27-4)8-6-11/h5-9,15,22H,10H2,1-4H3,(H,25,26).
What are the key properties of [1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-5-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 385.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]carbamic acid is sourced from PubChem (CID 66890824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).