[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate

C22H16F3N5O3 — CID 54198314

IUPAC[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate
SMILESCc1nn(C)c(OC(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F
InChIInChI=1S/C22H16F3N5O3/c1-13-18(20(29(2)28-13)33-21(32)14-6-4-3-5-7-14)19(31)16-9-8-15(30-12-26-11-27-30)10-17(16)22(23,24)25/h3-12H,1-2H3
InChIKeyPNKSEOSOHHBKQD-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.78
Rot. Bonds5

About [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate

[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate (PubChem CID 54198314) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate
PubChem CID54198314
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate
SMILESCc1nn(C)c(OC(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F
InChIInChI=1S/C22H16F3N5O3/c1-13-18(20(29(2)28-13)33-21(32)14-6-4-3-5-7-14)19(31)16-9-8-15(30-12-26-11-27-30)10-17(16)22(23,24)25/h3-12H,1-2H3
InChIKeyPNKSEOSOHHBKQD-UHFFFAOYSA-N
XLogP3.78
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate?
The IUPAC name of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate (CID 54198314) is [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate.
What is the SMILES notation for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate?
The canonical SMILES for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate is Cc1nn(C)c(OC(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F.
What is the InChIKey of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate?
The InChIKey is PNKSEOSOHHBKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-13-18(20(29(2)28-13)33-21(32)14-6-4-3-5-7-14)19(31)16-9-8-15(30-12-26-11-27-30)10-17(16)22(23,24)25/h3-12H,1-2H3.
What are the key properties of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate?
[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate has a molecular weight of 455.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzoate is sourced from PubChem (CID 54198314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).