1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine

C16H14F3N7S — CID 170969390

IUPAC1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine
SMILESCn1nc(C(F)(F)F)cc1-n1cc(SNc2cccc3cnn(C)c23)cn1
InChIInChI=1S/C16H14F3N7S/c1-24-14(6-13(22-24)16(17,18)19)26-9-11(8-21-26)27-23-12-5-3-4-10-7-20-25(2)15(10)12/h3-9,23H,1-2H3
InChIKeyYNCXEROVBUXUHP-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.63
Rot. Bonds4

About 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine

1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine (PubChem CID 170969390) has the molecular formula C16H14F3N7S and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine.

Molecular Properties

Compound Name1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine
PubChem CID170969390
Molecular FormulaC16H14F3N7S
Molecular Weight393.40 g/mol
Exact Mass393.10
IUPAC Name1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine
SMILESCn1nc(C(F)(F)F)cc1-n1cc(SNc2cccc3cnn(C)c23)cn1
InChIInChI=1S/C16H14F3N7S/c1-24-14(6-13(22-24)16(17,18)19)26-9-11(8-21-26)27-23-12-5-3-4-10-7-20-25(2)15(10)12/h3-9,23H,1-2H3
InChIKeyYNCXEROVBUXUHP-UHFFFAOYSA-N
XLogP3.63
TPSA65.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine?
The IUPAC name of 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine (CID 170969390) is 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine.
What is the SMILES notation for 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine?
The canonical SMILES for 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine is Cn1nc(C(F)(F)F)cc1-n1cc(SNc2cccc3cnn(C)c23)cn1.
What is the InChIKey of 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine?
The InChIKey is YNCXEROVBUXUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7S/c1-24-14(6-13(22-24)16(17,18)19)26-9-11(8-21-26)27-23-12-5-3-4-10-7-20-25(2)15(10)12/h3-9,23H,1-2H3.
What are the key properties of 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine?
1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine has a molecular weight of 393.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]sulfanylindazol-7-amine is sourced from PubChem (CID 170969390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).