1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea

C19H13F6N5OS2 — CID 2819178

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea
SMILESCSc1c(C#N)c(-c2cccs2)nn1CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6N5OS2/c1-32-16-13(8-26)15(14-3-2-4-33-14)29-30(16)9-27-17(31)28-12-6-10(18(20,21)22)5-11(7-12)19(23,24)25/h2-7H,9H2,1H3,(H2,27,28,31)
InChIKeyANGBBPVMIBKSQB-UHFFFAOYSA-N
MW505.47 g/mol
LogP6.02
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea (PubChem CID 2819178) has the molecular formula C19H13F6N5OS2 and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea
PubChem CID2819178
Molecular FormulaC19H13F6N5OS2
Molecular Weight505.47 g/mol
Exact Mass505.05
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea
SMILESCSc1c(C#N)c(-c2cccs2)nn1CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13F6N5OS2/c1-32-16-13(8-26)15(14-3-2-4-33-14)29-30(16)9-27-17(31)28-12-6-10(18(20,21)22)5-11(7-12)19(23,24)25/h2-7H,9H2,1H3,(H2,27,28,31)
InChIKeyANGBBPVMIBKSQB-UHFFFAOYSA-N
XLogP6.02
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea (CID 2819178) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea is CSc1c(C#N)c(-c2cccs2)nn1CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea?
The InChIKey is ANGBBPVMIBKSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N5OS2/c1-32-16-13(8-26)15(14-3-2-4-33-14)29-30(16)9-27-17(31)28-12-6-10(18(20,21)22)5-11(7-12)19(23,24)25/h2-7H,9H2,1H3,(H2,27,28,31).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea has a molecular weight of 505.47 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-cyano-5-methylsulfanyl-3-thiophen-2-ylpyrazol-1-yl)methyl]urea is sourced from PubChem (CID 2819178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).