N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine

C17H19N3OS — CID 51105072

IUPACN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
SMILESCc1nn(C)c(Oc2ccccc2)c1CNCc1ccsc1
InChIInChI=1S/C17H19N3OS/c1-13-16(11-18-10-14-8-9-22-12-14)17(20(2)19-13)21-15-6-4-3-5-7-15/h3-9,12,18H,10-11H2,1-2H3
InChIKeyQXIMOLSMAUAGGL-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.87
Rot. Bonds6

About N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine

N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine (PubChem CID 51105072) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
PubChem CID51105072
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC NameN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
SMILESCc1nn(C)c(Oc2ccccc2)c1CNCc1ccsc1
InChIInChI=1S/C17H19N3OS/c1-13-16(11-18-10-14-8-9-22-12-14)17(20(2)19-13)21-15-6-4-3-5-7-15/h3-9,12,18H,10-11H2,1-2H3
InChIKeyQXIMOLSMAUAGGL-UHFFFAOYSA-N
XLogP3.87
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine (CID 51105072) is N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine is Cc1nn(C)c(Oc2ccccc2)c1CNCc1ccsc1.
What is the InChIKey of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is QXIMOLSMAUAGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13-16(11-18-10-14-8-9-22-12-14)17(20(2)19-13)21-15-6-4-3-5-7-15/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine?
N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine has a molecular weight of 313.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 51105072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).