2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol

C14H11F3N2OS — CID 137392386

IUPAC2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C#CS
InChIInChI=1S/C14H11F3N2OS/c1-9-13(7-8-21)10(2)19(18-9)11-3-5-12(6-4-11)20-14(15,16)17/h3-6,21H,1-2H3
InChIKeyCFBSZROZYZWZBG-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.63
Rot. Bonds2

About 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol

2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol (PubChem CID 137392386) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol
PubChem CID137392386
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol
SMILESCc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C#CS
InChIInChI=1S/C14H11F3N2OS/c1-9-13(7-8-21)10(2)19(18-9)11-3-5-12(6-4-11)20-14(15,16)17/h3-6,21H,1-2H3
InChIKeyCFBSZROZYZWZBG-UHFFFAOYSA-N
XLogP3.63
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 10569712
CID 10569712
CID 1234242
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CID 44291754
CID 44291754
CID 137361028
CID 137361028
CID 42638872
CID 42638872
CID 135063678
CID 135063678
CID 135065785
CID 135065785
CID 139231083
CID 139231083
CID 164667313
CID 164667313
CID 164667613
CID 164667613
CID 13019919
CID 13019919
CID 21861972
CID 21861972

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol?
The IUPAC name of 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol (CID 137392386) is 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol.
What is the SMILES notation for 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol?
The canonical SMILES for 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol is Cc1nn(-c2ccc(OC(F)(F)F)cc2)c(C)c1C#CS.
What is the InChIKey of 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol?
The InChIKey is CFBSZROZYZWZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c1-9-13(7-8-21)10(2)19(18-9)11-3-5-12(6-4-11)20-14(15,16)17/h3-6,21H,1-2H3.
What are the key properties of 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol?
2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol has a molecular weight of 312.32 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol is sourced from PubChem (CID 137392386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).