5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine

C18H18F3N3O2S — CID 122698830

IUPAC5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine
SMILESCNC.O=C(O)c1ccc(-c2cc(C(F)(F)F)nn2Cc2ccccc2)s1
InChIInChI=1S/C16H11F3N2O2S.C2H7N/c17-16(18,19)14-8-11(12-6-7-13(24-12)15(22)23)21(20-14)9-10-4-2-1-3-5-10;1-3-2/h1-8H,9H2,(H,22,23);3H,1-2H3
InChIKeyJOGDFWUFRURABI-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.21
Rot. Bonds4

About 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine

5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine (PubChem CID 122698830) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine.

Molecular Properties

Compound Name5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine
PubChem CID122698830
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine
SMILESCNC.O=C(O)c1ccc(-c2cc(C(F)(F)F)nn2Cc2ccccc2)s1
InChIInChI=1S/C16H11F3N2O2S.C2H7N/c17-16(18,19)14-8-11(12-6-7-13(24-12)15(22)23)21(20-14)9-10-4-2-1-3-5-10;1-3-2/h1-8H,9H2,(H,22,23);3H,1-2H3
InChIKeyJOGDFWUFRURABI-UHFFFAOYSA-N
XLogP4.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine?
The IUPAC name of 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine (CID 122698830) is 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine.
What is the SMILES notation for 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine?
The canonical SMILES for 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine is CNC.O=C(O)c1ccc(-c2cc(C(F)(F)F)nn2Cc2ccccc2)s1.
What is the InChIKey of 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine?
The InChIKey is JOGDFWUFRURABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S.C2H7N/c17-16(18,19)14-8-11(12-6-7-13(24-12)15(22)23)21(20-14)9-10-4-2-1-3-5-10;1-3-2/h1-8H,9H2,(H,22,23);3H,1-2H3.
What are the key properties of 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine?
5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine has a molecular weight of 397.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 122698830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).