2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate

C23H23F3N4O5 — CID 3788187

IUPAC2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)NNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O5/c1-22(2,14-10-16(33-3)12-17(11-14)34-4)35-21(32)29-28-20(31)18-13-27-30(19(18)23(24,25)26)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,28,31)(H,29,32)
InChIKeyFNVKYOSPHNFHGF-UHFFFAOYSA-N
MW492.45 g/mol
LogP4.21
Rot. Bonds6

About 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate

2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate (PubChem CID 3788187) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate
PubChem CID3788187
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate
SMILESCOc1cc(OC)cc(C(C)(C)OC(=O)NNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O5/c1-22(2,14-10-16(33-3)12-17(11-14)34-4)35-21(32)29-28-20(31)18-13-27-30(19(18)23(24,25)26)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,28,31)(H,29,32)
InChIKeyFNVKYOSPHNFHGF-UHFFFAOYSA-N
XLogP4.21
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141265511
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 46541102
1-(4-chlorophenyl)-N'-(2-methylbenzoyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 55454920
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24572981
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
1-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24664619
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate?
The IUPAC name of 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate (CID 3788187) is 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate is COc1cc(OC)cc(C(C)(C)OC(=O)NNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate?
The InChIKey is FNVKYOSPHNFHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c1-22(2,14-10-16(33-3)12-17(11-14)34-4)35-21(32)29-28-20(31)18-13-27-30(19(18)23(24,25)26)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,28,31)(H,29,32).
What are the key properties of 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate?
2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate has a molecular weight of 492.45 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)propan-2-yl N-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]carbamate is sourced from PubChem (CID 3788187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).