1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole

C12H9F3N4S — CID 2820308

IUPAC1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2ccc(-c3ccn[nH]3)s2)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N4S/c1-19-11(12(13,14)15)6-8(18-19)10-3-2-9(20-10)7-4-5-16-17-7/h2-6H,1H3,(H,16,17)
InChIKeyVXSCQYXURWSSHV-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.56
Rot. Bonds2

About 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole

1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole (PubChem CID 2820308) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole
PubChem CID2820308
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2ccc(-c3ccn[nH]3)s2)cc1C(F)(F)F
InChIInChI=1S/C12H9F3N4S/c1-19-11(12(13,14)15)6-8(18-19)10-3-2-9(20-10)7-4-5-16-17-7/h2-6H,1H3,(H,16,17)
InChIKeyVXSCQYXURWSSHV-UHFFFAOYSA-N
XLogP3.56
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole (CID 2820308) is 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole is Cn1nc(-c2ccc(-c3ccn[nH]3)s2)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole?
The InChIKey is VXSCQYXURWSSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c1-19-11(12(13,14)15)6-8(18-19)10-3-2-9(20-10)7-4-5-16-17-7/h2-6H,1H3,(H,16,17).
What are the key properties of 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole?
1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole has a molecular weight of 298.29 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 2820308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).