N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine

C21H16N4S — CID 10155217

IUPACN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine
SMILESc1ccc2c(c1)sc1c(-c3ccc(CNc4ccncc4)cc3)n[nH]c12
InChIInChI=1S/C21H16N4S/c1-2-4-18-17(3-1)20-21(26-18)19(24-25-20)15-7-5-14(6-8-15)13-23-16-9-11-22-12-10-16/h1-12H,13H2,(H,22,23)(H,24,25)
InChIKeyRUUSVJGMJDWKET-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.45
Rot. Bonds4

About N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine

N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine (PubChem CID 10155217) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine
PubChem CID10155217
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine
SMILESc1ccc2c(c1)sc1c(-c3ccc(CNc4ccncc4)cc3)n[nH]c12
InChIInChI=1S/C21H16N4S/c1-2-4-18-17(3-1)20-21(26-18)19(24-25-20)15-7-5-14(6-8-15)13-23-16-9-11-22-12-10-16/h1-12H,13H2,(H,22,23)(H,24,25)
InChIKeyRUUSVJGMJDWKET-UHFFFAOYSA-N
XLogP5.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine?
The IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine (CID 10155217) is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine.
What is the SMILES notation for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine?
The canonical SMILES for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine is c1ccc2c(c1)sc1c(-c3ccc(CNc4ccncc4)cc3)n[nH]c12.
What is the InChIKey of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine?
The InChIKey is RUUSVJGMJDWKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-2-4-18-17(3-1)20-21(26-18)19(24-25-20)15-7-5-14(6-8-15)13-23-16-9-11-22-12-10-16/h1-12H,13H2,(H,22,23)(H,24,25).
What are the key properties of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine?
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine has a molecular weight of 356.45 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine is sourced from PubChem (CID 10155217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).