(1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone

C18H18F3N5O2 — CID 54209676

IUPAC(1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone
SMILESCc1nn(C)c(OC(C)C)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c1-10(2)28-17-15(11(3)24-25(17)4)16(27)13-6-5-12(26-9-22-8-23-26)7-14(13)18(19,20)21/h5-10H,1-4H3
InChIKeyPVBGQERDGYYWCD-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.35
Rot. Bonds5

About (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone

(1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone (PubChem CID 54209676) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone
PubChem CID54209676
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name(1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone
SMILESCc1nn(C)c(OC(C)C)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O2/c1-10(2)28-17-15(11(3)24-25(17)4)16(27)13-6-5-12(26-9-22-8-23-26)7-14(13)18(19,20)21/h5-10H,1-4H3
InChIKeyPVBGQERDGYYWCD-UHFFFAOYSA-N
XLogP3.35
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone (CID 54209676) is (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone is Cc1nn(C)c(OC(C)C)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F.
What is the InChIKey of (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is PVBGQERDGYYWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-10(2)28-17-15(11(3)24-25(17)4)16(27)13-6-5-12(26-9-22-8-23-26)7-14(13)18(19,20)21/h5-10H,1-4H3.
What are the key properties of (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone?
(1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 393.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-5-propan-2-yloxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).