N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine

C17H20N4S — CID 46982897

IUPACN-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine
SMILESCc1cc(CN(Cc2ccncc2)Cc2ccc(C)s2)n[nH]1
InChIInChI=1S/C17H20N4S/c1-13-9-16(20-19-13)11-21(10-15-5-7-18-8-6-15)12-17-4-3-14(2)22-17/h3-9H,10-12H2,1-2H3,(H,19,20)
InChIKeyMNBGYLZQISMPFC-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.69
Rot. Bonds6

About N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine

N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine (PubChem CID 46982897) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine
PubChem CID46982897
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC NameN-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine
SMILESCc1cc(CN(Cc2ccncc2)Cc2ccc(C)s2)n[nH]1
InChIInChI=1S/C17H20N4S/c1-13-9-16(20-19-13)11-21(10-15-5-7-18-8-6-15)12-17-4-3-14(2)22-17/h3-9H,10-12H2,1-2H3,(H,19,20)
InChIKeyMNBGYLZQISMPFC-UHFFFAOYSA-N
XLogP3.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine (CID 46982897) is N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine is Cc1cc(CN(Cc2ccncc2)Cc2ccc(C)s2)n[nH]1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine?
The InChIKey is MNBGYLZQISMPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-13-9-16(20-19-13)11-21(10-15-5-7-18-8-6-15)12-17-4-3-14(2)22-17/h3-9H,10-12H2,1-2H3,(H,19,20).
What are the key properties of N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine?
N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine has a molecular weight of 312.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 46982897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).