3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide

C12H7F6N3OS — CID 2809206

IUPAC3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H7F6N3OS/c13-11(14,15)9-5-6-21(20-9)10(22)19-7-1-3-8(4-2-7)23-12(16,17)18/h1-6H,(H,19,22)
InChIKeyCOSGCQZGMNADRA-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.59
Rot. Bonds2

About 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide

3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide (PubChem CID 2809206) has the molecular formula C12H7F6N3OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide
PubChem CID2809206
Molecular FormulaC12H7F6N3OS
Molecular Weight355.26 g/mol
Exact Mass355.02
IUPAC Name3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H7F6N3OS/c13-11(14,15)9-5-6-21(20-9)10(22)19-7-1-3-8(4-2-7)23-12(16,17)18/h1-6H,(H,19,22)
InChIKeyCOSGCQZGMNADRA-UHFFFAOYSA-N
XLogP4.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 2809255
[[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-[4-(trifluoromethylsulfanyl)phenyl]carbamate
CID 2809253
Cyto4H3
CID 5714496
1-[4-(Difluoromethylsulfonyl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 53530281
N-(4-aminophenyl)-N-(trifluoromethyl)-1h-pyrazole-1-carboxamide
CID 129887122
N-phenylpyrazole-1-carboxamide
CID 3495353
1H-Pyrazole-1-ethanimidamide, 3-(trifluoromethyl)-N-[[[[4-[(trifluoromethyl)thio]phenyl]amino]carbonyl]oxy]-
CID 6270283
3-(difluoromethyl)-N-phenylpyrazole-1-carboxamide
CID 68848962
N-(2-fluorophenyl)pyrazole-1-carboxamide
CID 90700477
N-(3,5-difluorophenyl)pyrazole-1-carboxamide
CID 91214273
N-(2,5-difluorophenyl)pyrazole-1-carboxamide
CID 91805682
N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazole-1-carboxamide
CID 122483008

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide?
The IUPAC name of 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide (CID 2809206) is 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide?
The canonical SMILES for 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide is O=C(Nc1ccc(SC(F)(F)F)cc1)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide?
The InChIKey is COSGCQZGMNADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6N3OS/c13-11(14,15)9-5-6-21(20-9)10(22)19-7-1-3-8(4-2-7)23-12(16,17)18/h1-6H,(H,19,22).
What are the key properties of 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide?
3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide has a molecular weight of 355.26 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 2809206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).