[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine

C19H20Cl2N4S — CID 514443

IUPAC[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine
SMILESCC(C)n1nc(CN)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H20Cl2N4S/c1-12(2)25-19(26-16-9-14(20)8-15(21)10-16)17(18(11-22)24-25)7-13-3-5-23-6-4-13/h3-6,8-10,12H,7,11,22H2,1-2H3
InChIKeyDGHNSWWBAOTIDW-UHFFFAOYSA-N
MW407.37 g/mol
LogP5.37
Rot. Bonds6

About [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine

[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine (PubChem CID 514443) has the molecular formula C19H20Cl2N4S and a molecular weight of 407.37 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine
PubChem CID514443
Molecular FormulaC19H20Cl2N4S
Molecular Weight407.37 g/mol
Exact Mass406.08
IUPAC Name[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine
SMILESCC(C)n1nc(CN)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H20Cl2N4S/c1-12(2)25-19(26-16-9-14(20)8-15(21)10-16)17(18(11-22)24-25)7-13-3-5-23-6-4-13/h3-6,8-10,12H,7,11,22H2,1-2H3
InChIKeyDGHNSWWBAOTIDW-UHFFFAOYSA-N
XLogP5.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine?
The IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine (CID 514443) is [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine.
What is the SMILES notation for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine?
The canonical SMILES for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine is CC(C)n1nc(CN)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine?
The InChIKey is DGHNSWWBAOTIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4S/c1-12(2)25-19(26-16-9-14(20)8-15(21)10-16)17(18(11-22)24-25)7-13-3-5-23-6-4-13/h3-6,8-10,12H,7,11,22H2,1-2H3.
What are the key properties of [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine?
[5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine has a molecular weight of 407.37 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichlorophenyl)sulfanyl-1-propan-2-yl-4-(pyridin-4-ylmethyl)pyrazol-3-yl]methanamine is sourced from PubChem (CID 514443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).