[5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid

C19H15F4N3O2S — CID 172835970

IUPAC[5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid
SMILESCc1ccc(-c2ccn(-c3c(F)cc(SC(F)F)cc3F)n2)cc1CNC(=O)O
InChIInChI=1S/C19H15F4N3O2S/c1-10-2-3-11(6-12(10)9-24-19(27)28)16-4-5-26(25-16)17-14(20)7-13(8-15(17)21)29-18(22)23/h2-8,18,24H,9H2,1H3,(H,27,28)
InChIKeyWDRCTXCFVHKWRF-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.21
Rot. Bonds6

About [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid

[5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid (PubChem CID 172835970) has the molecular formula C19H15F4N3O2S and a molecular weight of 425.41 g/mol. Its IUPAC name is [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid
PubChem CID172835970
Molecular FormulaC19H15F4N3O2S
Molecular Weight425.41 g/mol
Exact Mass425.08
IUPAC Name[5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid
SMILESCc1ccc(-c2ccn(-c3c(F)cc(SC(F)F)cc3F)n2)cc1CNC(=O)O
InChIInChI=1S/C19H15F4N3O2S/c1-10-2-3-11(6-12(10)9-24-19(27)28)16-4-5-26(25-16)17-14(20)7-13(8-15(17)21)29-18(22)23/h2-8,18,24H,9H2,1H3,(H,27,28)
InChIKeyWDRCTXCFVHKWRF-UHFFFAOYSA-N
XLogP5.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid?
The IUPAC name of [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid (CID 172835970) is [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid.
What is the SMILES notation for [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid?
The canonical SMILES for [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid is Cc1ccc(-c2ccn(-c3c(F)cc(SC(F)F)cc3F)n2)cc1CNC(=O)O.
What is the InChIKey of [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid?
The InChIKey is WDRCTXCFVHKWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O2S/c1-10-2-3-11(6-12(10)9-24-19(27)28)16-4-5-26(25-16)17-14(20)7-13(8-15(17)21)29-18(22)23/h2-8,18,24H,9H2,1H3,(H,27,28).
What are the key properties of [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid?
[5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid has a molecular weight of 425.41 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[4-(difluoromethylsulfanyl)-2,6-difluorophenyl]pyrazol-3-yl]-2-methylphenyl]methylcarbamic acid is sourced from PubChem (CID 172835970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).