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

C20H24ClFN6OS — CID 163909052

IUPAC4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide
SMILESCC1CCCN(C2NN(C)C(C(=O)Nc3ccc(F)c(C#N)c3)=C2Cl)SN1C1CC1
InChIInChI=1S/C20H24ClFN6OS/c1-12-4-3-9-27(30-28(12)15-6-7-15)19-17(21)18(26(2)25-19)20(29)24-14-5-8-16(22)13(10-14)11-23/h5,8,10,12,15,19,25H,3-4,6-7,9H2,1-2H3,(H,24,29)
InChIKeyQQMLLOOAIWBDFO-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.37
Rot. Bonds4

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

4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide (PubChem CID 163909052) has the molecular formula C20H24ClFN6OS and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide
PubChem CID163909052
Molecular FormulaC20H24ClFN6OS
Molecular Weight450.97 g/mol
Exact Mass450.14
IUPAC Name4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide
SMILESCC1CCCN(C2NN(C)C(C(=O)Nc3ccc(F)c(C#N)c3)=C2Cl)SN1C1CC1
InChIInChI=1S/C20H24ClFN6OS/c1-12-4-3-9-27(30-28(12)15-6-7-15)19-17(21)18(26(2)25-19)20(29)24-14-5-8-16(22)13(10-14)11-23/h5,8,10,12,15,19,25H,3-4,6-7,9H2,1-2H3,(H,24,29)
InChIKeyQQMLLOOAIWBDFO-UHFFFAOYSA-N
XLogP3.37
TPSA74.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide (CID 163909052) is 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide is CC1CCCN(C2NN(C)C(C(=O)Nc3ccc(F)c(C#N)c3)=C2Cl)SN1C1CC1.
What is the InChIKey of 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide?
The InChIKey is QQMLLOOAIWBDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6OS/c1-12-4-3-9-27(30-28(12)15-6-7-15)19-17(21)18(26(2)25-19)20(29)24-14-5-8-16(22)13(10-14)11-23/h5,8,10,12,15,19,25H,3-4,6-7,9H2,1-2H3,(H,24,29).
What are the key properties of 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide?
4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyano-4-fluorophenyl)-5-(7-cyclopropyl-6-methyl-1,2,7-thiadiazepan-2-yl)-2-methyl-1,5-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 163909052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).