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

C22H18N4S — CID 10109725

IUPACN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine
SMILESCN(Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1)c1ccncc1
InChIInChI=1S/C22H18N4S/c1-26(17-10-12-23-13-11-17)14-15-6-8-16(9-7-15)20-22-21(25-24-20)18-4-2-3-5-19(18)27-22/h2-13H,14H2,1H3,(H,24,25)
InChIKeyMQZLJKLBTPOOJB-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.48
Rot. Bonds4

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

N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine (PubChem CID 10109725) has the molecular formula C22H18N4S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine.

Molecular Properties

Compound NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine
PubChem CID10109725
Molecular FormulaC22H18N4S
Molecular Weight370.48 g/mol
Exact Mass370.13
IUPAC NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine
SMILESCN(Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1)c1ccncc1
InChIInChI=1S/C22H18N4S/c1-26(17-10-12-23-13-11-17)14-15-6-8-16(9-7-15)20-22-21(25-24-20)18-4-2-3-5-19(18)27-22/h2-13H,14H2,1H3,(H,24,25)
InChIKeyMQZLJKLBTPOOJB-UHFFFAOYSA-N
XLogP5.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
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]-N-methylpyridin-4-amine?
The IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine (CID 10109725) is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine.
What is the SMILES notation for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine?
The canonical SMILES for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine is CN(Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1)c1ccncc1.
What is the InChIKey of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine?
The InChIKey is MQZLJKLBTPOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S/c1-26(17-10-12-23-13-11-17)14-15-6-8-16(9-7-15)20-22-21(25-24-20)18-4-2-3-5-19(18)27-22/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine?
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine has a molecular weight of 370.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 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]-N-methylpyridin-4-amine is sourced from PubChem (CID 10109725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).