2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid

C19H20ClF3N4O4S — CID 66859141

IUPAC2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CCS(=O)(=O)N(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C19H20ClF3N4O4S/c1-12-15(6-10-32(30,31)27(18(28)29)9-7-19(21,22)23)17(25(2)24-12)26-8-5-13-11-14(20)3-4-16(13)26/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,28,29)
InChIKeyLEIJOCICHWUEDS-UHFFFAOYSA-N
MW492.91 g/mol
LogP4.13
Rot. Bonds7

About 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid

2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid (PubChem CID 66859141) has the molecular formula C19H20ClF3N4O4S and a molecular weight of 492.91 g/mol. Its IUPAC name is 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid.

Molecular Properties

Compound Name2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid
PubChem CID66859141
Molecular FormulaC19H20ClF3N4O4S
Molecular Weight492.91 g/mol
Exact Mass492.08
IUPAC Name2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CCS(=O)(=O)N(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C19H20ClF3N4O4S/c1-12-15(6-10-32(30,31)27(18(28)29)9-7-19(21,22)23)17(25(2)24-12)26-8-5-13-11-14(20)3-4-16(13)26/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,28,29)
InChIKeyLEIJOCICHWUEDS-UHFFFAOYSA-N
XLogP4.13
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid?
The IUPAC name of 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid (CID 66859141) is 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid.
What is the SMILES notation for 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid?
The canonical SMILES for 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1CCS(=O)(=O)N(CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid?
The InChIKey is LEIJOCICHWUEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O4S/c1-12-15(6-10-32(30,31)27(18(28)29)9-7-19(21,22)23)17(25(2)24-12)26-8-5-13-11-14(20)3-4-16(13)26/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid?
2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid has a molecular weight of 492.91 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(3,3,3-trifluoropropyl)carbamic acid is sourced from PubChem (CID 66859141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).