1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea

C18H19ClF3N5O3S — CID 66859281

IUPAC1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CCS(=O)(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C18H19ClF3N5O3S/c1-11-14(6-8-31(29,30)25-17(28)23-10-18(20,21)22)16(26(2)24-11)27-7-5-12-9-13(19)3-4-15(12)27/h3-5,7,9H,6,8,10H2,1-2H3,(H2,23,25,28)
InChIKeyYLRITOMKHGIWMS-UHFFFAOYSA-N
MW477.90 g/mol
LogP3.06
Rot. Bonds6

About 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 66859281) has the molecular formula C18H19ClF3N5O3S and a molecular weight of 477.90 g/mol. Its IUPAC name is 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID66859281
Molecular FormulaC18H19ClF3N5O3S
Molecular Weight477.90 g/mol
Exact Mass477.08
IUPAC Name1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CCS(=O)(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C18H19ClF3N5O3S/c1-11-14(6-8-31(29,30)25-17(28)23-10-18(20,21)22)16(26(2)24-11)27-7-5-12-9-13(19)3-4-15(12)27/h3-5,7,9H,6,8,10H2,1-2H3,(H2,23,25,28)
InChIKeyYLRITOMKHGIWMS-UHFFFAOYSA-N
XLogP3.06
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea (CID 66859281) is 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CCS(=O)(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YLRITOMKHGIWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O3S/c1-11-14(6-8-31(29,30)25-17(28)23-10-18(20,21)22)16(26(2)24-11)27-7-5-12-9-13(19)3-4-15(12)27/h3-5,7,9H,6,8,10H2,1-2H3,(H2,23,25,28).
What are the key properties of 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 477.90 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 66859281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).