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

C19H18Cl2F5N5OS — CID 15978866

IUPAC1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCN(CC1CC1)c1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
InChIInChI=1S/C19H18Cl2F5N5OS/c1-30(9-10-2-3-10)17-15(19(4-5-19)18(28)32)14(8-27)29-31(17)16-12(20)6-11(7-13(16)21)33(22,23,24,25)26/h6-7,10H,2-5,9H2,1H3,(H2,28,32)
InChIKeyRYACAECYPHPYFO-UHFFFAOYSA-N
MW530.35 g/mol
LogP6.07
Rot. Bonds7

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

1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15978866) has the molecular formula C19H18Cl2F5N5OS and a molecular weight of 530.35 g/mol. Its IUPAC name is 1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide
PubChem CID15978866
Molecular FormulaC19H18Cl2F5N5OS
Molecular Weight530.35 g/mol
Exact Mass529.05
IUPAC Name1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCN(CC1CC1)c1c(C2(C(N)=O)CC2)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
InChIInChI=1S/C19H18Cl2F5N5OS/c1-30(9-10-2-3-10)17-15(19(4-5-19)18(28)32)14(8-27)29-31(17)16-12(20)6-11(7-13(16)21)33(22,23,24,25)26/h6-7,10H,2-5,9H2,1H3,(H2,28,32)
InChIKeyRYACAECYPHPYFO-UHFFFAOYSA-N
XLogP6.07
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15978866) is 1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-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-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide is CN(CC1CC1)c1c(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-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is RYACAECYPHPYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F5N5OS/c1-30(9-10-2-3-10)17-15(19(4-5-19)18(28)32)14(8-27)29-31(17)16-12(20)6-11(7-13(16)21)33(22,23,24,25)26/h6-7,10H,2-5,9H2,1H3,(H2,28,32).
What are the key properties of 1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide?
1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-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 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-[cyclopropylmethyl(methyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15978866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).