1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine

C18H18F3N3S — CID 142844521

IUPAC1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine
SMILESCn1nc(/C2=C/C=CC(C(F)(F)F)/C=C\C2)cc1NCc1ccsc1
InChIInChI=1S/C18H18F3N3S/c1-24-17(22-11-13-8-9-25-12-13)10-16(23-24)14-4-2-6-15(7-3-5-14)18(19,20)21/h2-4,6-10,12,15,22H,5,11H2,1H3/b6-2?,7-3-,14-4+
InChIKeyWBMUSIWAYOPNIU-MUHXNZCTSA-N
MW365.42 g/mol
LogP5.17
Rot. Bonds4

About 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine

1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine (PubChem CID 142844521) has the molecular formula C18H18F3N3S and a molecular weight of 365.42 g/mol. Its IUPAC name is 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine
PubChem CID142844521
Molecular FormulaC18H18F3N3S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine
SMILESCn1nc(/C2=C/C=CC(C(F)(F)F)/C=C\C2)cc1NCc1ccsc1
InChIInChI=1S/C18H18F3N3S/c1-24-17(22-11-13-8-9-25-12-13)10-16(23-24)14-4-2-6-15(7-3-5-14)18(19,20)21/h2-4,6-10,12,15,22H,5,11H2,1H3/b6-2?,7-3-,14-4+
InChIKeyWBMUSIWAYOPNIU-MUHXNZCTSA-N
XLogP5.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine?
The IUPAC name of 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine (CID 142844521) is 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine is Cn1nc(/C2=C/C=CC(C(F)(F)F)/C=C\C2)cc1NCc1ccsc1.
What is the InChIKey of 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine?
The InChIKey is WBMUSIWAYOPNIU-MUHXNZCTSA-N. The full InChI is InChI=1S/C18H18F3N3S/c1-24-17(22-11-13-8-9-25-12-13)10-16(23-24)14-4-2-6-15(7-3-5-14)18(19,20)21/h2-4,6-10,12,15,22H,5,11H2,1H3/b6-2?,7-3-,14-4+.
What are the key properties of 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine?
1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine has a molecular weight of 365.42 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(thiophen-3-ylmethyl)-3-[(1E,6Z)-5-(trifluoromethyl)cycloocta-1,3,6-trien-1-yl]pyrazol-5-amine is sourced from PubChem (CID 142844521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).