1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide

C19H18Cl2F5N5OS — CID 15979109

About 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide

1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15979109) has the molecular formula C19H18Cl2F5N5OS and a molecular weight of 530.35 g/mol. Its IUPAC name is 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 15979109
• Molecular Formula: C19H18Cl2F5N5OS
• Molecular Weight: 530.35 g/mol
• Exact Mass: 529.05
• IUPAC Name: 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCC2CCC2)c1C1(C(N)=O)CC1
• InChI: InChI=1S/C19H18Cl2F5N5OS/c20-12-6-11(33(22,23,24,25)26)7-13(21)16(12)31-17(29-9-10-2-1-3-10)15(14(8-27)30-31)19(4-5-19)18(28)32/h6-7,10,29H,1-5,9H2,(H2,28,32)
• InChIKey: SGUHGPKWXMIZTK-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 96.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.35
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15979109) is 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCC2CCC2)c1C1(C(N)=O)CC1.

What is the InChIKey of 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is SGUHGPKWXMIZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F5N5OS/c20-12-6-11(33(22,23,24,25)26)7-13(21)16(12)31-17(29-9-10-2-1-3-10)15(14(8-27)30-31)19(4-5-19)18(28)32/h6-7,10,29H,1-5,9H2,(H2,28,32).

What are the key properties of 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?

1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 530.35 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-(cyclobutylmethylamino)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15979109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).