1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide

C17H16Cl2F5N5OS — CID 15978992

IUPAC1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCCCNc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
InChIInChI=1S/C17H16Cl2F5N5OS/c1-2-5-27-15-13(17(3-4-17)16(26)30)12(8-25)28-29(15)14-10(18)6-9(7-11(14)19)31(20,21,22,23)24/h6-7,27H,2-5H2,1H3,(H2,26,30)
InChIKeyZFWVAUDYVINGEA-UHFFFAOYSA-N
MW504.31 g/mol
LogP6.05
Rot. Bonds7

About 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15978992) has the molecular formula C17H16Cl2F5N5OS and a molecular weight of 504.31 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
PubChem CID15978992
Molecular FormulaC17H16Cl2F5N5OS
Molecular Weight504.31 g/mol
Exact Mass503.04
IUPAC Name1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCCCNc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
InChIInChI=1S/C17H16Cl2F5N5OS/c1-2-5-27-15-13(17(3-4-17)16(26)30)12(8-25)28-29(15)14-10(18)6-9(7-11(14)19)31(20,21,22,23)24/h6-7,27H,2-5H2,1H3,(H2,26,30)
InChIKeyZFWVAUDYVINGEA-UHFFFAOYSA-N
XLogP6.05
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.31
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15978992) is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is CCCNc1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is ZFWVAUDYVINGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2F5N5OS/c1-2-5-27-15-13(17(3-4-17)16(26)30)12(8-25)28-29(15)14-10(18)6-9(7-11(14)19)31(20,21,22,23)24/h6-7,27H,2-5H2,1H3,(H2,26,30).
What are the key properties of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?
1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 504.31 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(propylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15978992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).