2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole

C12H7ClF3N3O — CID 174624014

IUPAC2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole
SMILESCn1nc(-c2nc3ccccc3o2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H7ClF3N3O/c1-19-10(12(14,15)16)8(13)9(18-19)11-17-6-4-2-3-5-7(6)20-11/h2-5H,1H3
InChIKeyURBVNXDPRUJWNF-UHFFFAOYSA-N
MW301.65 g/mol
LogP3.90
Rot. Bonds1

About 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole

2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole (PubChem CID 174624014) has the molecular formula C12H7ClF3N3O and a molecular weight of 301.65 g/mol. Its IUPAC name is 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole
PubChem CID174624014
Molecular FormulaC12H7ClF3N3O
Molecular Weight301.65 g/mol
Exact Mass301.02
IUPAC Name2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole
SMILESCn1nc(-c2nc3ccccc3o2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H7ClF3N3O/c1-19-10(12(14,15)16)8(13)9(18-19)11-17-6-4-2-3-5-7(6)20-11/h2-5H,1H3
InChIKeyURBVNXDPRUJWNF-UHFFFAOYSA-N
XLogP3.90
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole (CID 174624014) is 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole is Cn1nc(-c2nc3ccccc3o2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole?
The InChIKey is URBVNXDPRUJWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O/c1-19-10(12(14,15)16)8(13)9(18-19)11-17-6-4-2-3-5-7(6)20-11/h2-5H,1H3.
What are the key properties of 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole?
2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole has a molecular weight of 301.65 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 174624014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).