4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide

C17H18ClFN6O3S — CID 163625855

IUPAC4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide
SMILESCC1CCCN(c2nn(C)c(C(=O)Nc3ccc(F)c(C#N)c3)c2Cl)S(=O)(=O)N1
InChIInChI=1S/C17H18ClFN6O3S/c1-10-4-3-7-25(29(27,28)23-10)16-14(18)15(24(2)22-16)17(26)21-12-5-6-13(19)11(8-12)9-20/h5-6,8,10,23H,3-4,7H2,1-2H3,(H,21,26)
InChIKeyHRYFKWZTPFVTRZ-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.16
Rot. Bonds3

About 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide

4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide (PubChem CID 163625855) has the molecular formula C17H18ClFN6O3S and a molecular weight of 440.89 g/mol. Its IUPAC name is 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide
PubChem CID163625855
Molecular FormulaC17H18ClFN6O3S
Molecular Weight440.89 g/mol
Exact Mass440.08
IUPAC Name4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide
SMILESCC1CCCN(c2nn(C)c(C(=O)Nc3ccc(F)c(C#N)c3)c2Cl)S(=O)(=O)N1
InChIInChI=1S/C17H18ClFN6O3S/c1-10-4-3-7-25(29(27,28)23-10)16-14(18)15(24(2)22-16)17(26)21-12-5-6-13(19)11(8-12)9-20/h5-6,8,10,23H,3-4,7H2,1-2H3,(H,21,26)
InChIKeyHRYFKWZTPFVTRZ-UHFFFAOYSA-N
XLogP2.16
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide (CID 163625855) is 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide is CC1CCCN(c2nn(C)c(C(=O)Nc3ccc(F)c(C#N)c3)c2Cl)S(=O)(=O)N1.
What is the InChIKey of 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide?
The InChIKey is HRYFKWZTPFVTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O3S/c1-10-4-3-7-25(29(27,28)23-10)16-14(18)15(24(2)22-16)17(26)21-12-5-6-13(19)11(8-12)9-20/h5-6,8,10,23H,3-4,7H2,1-2H3,(H,21,26).
What are the key properties of 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide?
4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyano-4-fluorophenyl)-1-methyl-3-(6-methyl-1,1-dioxo-1,2,7-thiadiazepan-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 163625855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).