N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide

C19H21F2N3S — CID 19754686

IUPACN-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide
SMILESCn1cc(C(=S)Nc2ccccc2C2CC3CCC2C3)c(C(F)F)n1
InChIInChI=1S/C19H21F2N3S/c1-24-10-15(17(23-24)18(20)21)19(25)22-16-5-3-2-4-13(16)14-9-11-6-7-12(14)8-11/h2-5,10-12,14,18H,6-9H2,1H3,(H,22,25)
InChIKeyVYYUDVYKOHJJAC-UHFFFAOYSA-N
MW361.46 g/mol
LogP5.05
Rot. Bonds4

About N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide

N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide (PubChem CID 19754686) has the molecular formula C19H21F2N3S and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide
PubChem CID19754686
Molecular FormulaC19H21F2N3S
Molecular Weight361.46 g/mol
Exact Mass361.14
IUPAC NameN-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide
SMILESCn1cc(C(=S)Nc2ccccc2C2CC3CCC2C3)c(C(F)F)n1
InChIInChI=1S/C19H21F2N3S/c1-24-10-15(17(23-24)18(20)21)19(25)22-16-5-3-2-4-13(16)14-9-11-6-7-12(14)8-11/h2-5,10-12,14,18H,6-9H2,1H3,(H,22,25)
InChIKeyVYYUDVYKOHJJAC-UHFFFAOYSA-N
XLogP5.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1R,2S)-2-cyclopropylcyclopropyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 11493659
N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide
CID 67411586
cyclopropane;N-(2-cyclopropylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethane
CID 143209520
2-(2-bicyclo[2.2.1]heptanyl)-N-methylaniline
CID 86079692
N-(2-cycloheptylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbothioamide
CID 19754673
3-(difluoromethyl)-1-methyl-N-[(1R)-11-propan-2-yl-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]pyrazole-4-carboxamide
CID 71206075
[(Z)-chloro-[3-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-11-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienylidene]methyl]chloranium
CID 147725973
3-(difluoromethyl)-1-methyl-N-[5-(3-methylbutoxy)naphthalen-1-yl]pyrazole-4-carbothioamide
CID 162689523
N-[(1S,8R)-11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 51347655
N-(2-carbamoylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174988541
N-[2-(2-cyclopropylcyclopropyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 16718598
3-(difluoromethyl)-1-methyl-N-(1-propan-2-yl-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-4-yl)pyrazole-4-carboxamide
CID 150122085

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide (CID 19754686) is N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide is Cn1cc(C(=S)Nc2ccccc2C2CC3CCC2C3)c(C(F)F)n1.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide?
The InChIKey is VYYUDVYKOHJJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3S/c1-24-10-15(17(23-24)18(20)21)19(25)22-16-5-3-2-4-13(16)14-9-11-6-7-12(14)8-11/h2-5,10-12,14,18H,6-9H2,1H3,(H,22,25).
What are the key properties of N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide?
N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide has a molecular weight of 361.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 19754686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).