N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H12F3N5OS — CID 166528595

IUPACN-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1c(C(F)(F)F)nn(C)c1C(=O)Nc1ccnc(SN)c1
InChIInChI=1S/C12H12F3N5OS/c1-6-9(20(2)19-10(6)12(13,14)15)11(21)18-7-3-4-17-8(5-7)22-16/h3-5H,16H2,1-2H3,(H,17,18,21)
InChIKeyUHPCEMFUKNAQCV-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.36
Rot. Bonds3

About N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166528595) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166528595
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC NameN-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1c(C(F)(F)F)nn(C)c1C(=O)Nc1ccnc(SN)c1
InChIInChI=1S/C12H12F3N5OS/c1-6-9(20(2)19-10(6)12(13,14)15)11(21)18-7-3-4-17-8(5-7)22-16/h3-5H,16H2,1-2H3,(H,17,18,21)
InChIKeyUHPCEMFUKNAQCV-UHFFFAOYSA-N
XLogP2.36
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-methyl-N-pyridin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480929
3-cyclopropyl-1-methyl-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide;oxolane
CID 166528777
1-[(1R)-1-(3,3-difluorocyclobutyl)ethyl]-3-(1,1-difluoroethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
CID 166528400
1-[(3,4-difluorocyclopentyl)methyl]-3-(1,1-difluoroethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
CID 166528599
4-chloro-N-(3-hydroxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19506719
4-[[3-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole-5-carbonyl]amino]pyridine-2-carboxamide;methylcyclopentane
CID 166528731
4-(dimethylamino)-N-[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2-carboxamide
CID 99831552
1-methyl-3-(6-methyl-1,3-benzothiazol-7-yl)-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
CID 171093549
4-bromo-1-methyl-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481136
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800820
tert-butyl N-tert-butyl-N-[[4-[[3-(1,1-difluoroethyl)-1-[(1-methoxycyclopropyl)methyl]-4-methylpyrazole-5-carbonyl]amino]-2-pyridinyl]sulfanyl]carbamate
CID 167239813
4-chloro-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481523

Frequently Asked Questions

What is the IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 166528595) is N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1c(C(F)(F)F)nn(C)c1C(=O)Nc1ccnc(SN)c1.
What is the InChIKey of N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UHPCEMFUKNAQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c1-6-9(20(2)19-10(6)12(13,14)15)11(21)18-7-3-4-17-8(5-7)22-16/h3-5H,16H2,1-2H3,(H,17,18,21).
What are the key properties of N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminosulfanyl-4-pyridinyl)-1,4-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166528595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).