N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide

C12H11F2N3OS — CID 36670976

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2SC(F)F)cn1
InChIInChI=1S/C12H11F2N3OS/c1-17-7-8(6-15-17)11(18)16-9-4-2-3-5-10(9)19-12(13)14/h2-7,12H,1H3,(H,16,18)
InChIKeyIPBUKWFHCMYBBT-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.99
Rot. Bonds4

About N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide

N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 36670976) has the molecular formula C12H11F2N3OS and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID36670976
Molecular FormulaC12H11F2N3OS
Molecular Weight283.30 g/mol
Exact Mass283.06
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2SC(F)F)cn1
InChIInChI=1S/C12H11F2N3OS/c1-17-7-8(6-15-17)11(18)16-9-4-2-3-5-10(9)19-12(13)14/h2-7,12H,1H3,(H,16,18)
InChIKeyIPBUKWFHCMYBBT-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-[(1-methylpyrazole-4-carbonyl)amino]phenyl]acetic acid
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N-[2-(methanesulfonamido)phenyl]-1-methylpyrazole-4-carboxamide
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methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015
N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 28742886
6-bromo-N-[2-(difluoromethylsulfanyl)phenyl]pyridine-3-carboxamide
CID 66464448
N-[2-(difluoromethylsulfanyl)phenyl]-3,5-difluorobenzamide
CID 26180912
N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide
CID 91653086
N-(2-benzylphenyl)-1-methylpyrazole-4-carboxamide
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N-[2-(difluoromethylsulfanyl)phenyl]-4-hydroxy-3-methylbenzamide
CID 103956330

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide (CID 36670976) is N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2SC(F)F)cn1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is IPBUKWFHCMYBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3OS/c1-17-7-8(6-15-17)11(18)16-9-4-2-3-5-10(9)19-12(13)14/h2-7,12H,1H3,(H,16,18).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide?
N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 283.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 36670976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).