N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine

C17H25N3S — CID 83074898

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
SMILESCn1cc(CNCc2cc3c(s2)CCC3)c(C(C)(C)C)n1
InChIInChI=1S/C17H25N3S/c1-17(2,3)16-13(11-20(4)19-16)9-18-10-14-8-12-6-5-7-15(12)21-14/h8,11,18H,5-7,9-10H2,1-4H3
InChIKeyNUMPCFWJGNBCDR-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.56
Rot. Bonds4

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine (PubChem CID 83074898) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
PubChem CID83074898
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
SMILESCn1cc(CNCc2cc3c(s2)CCC3)c(C(C)(C)C)n1
InChIInChI=1S/C17H25N3S/c1-17(2,3)16-13(11-20(4)19-16)9-18-10-14-8-12-6-5-7-15(12)21-14/h8,11,18H,5-7,9-10H2,1-4H3
InChIKeyNUMPCFWJGNBCDR-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine (CID 83074898) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine is Cn1cc(CNCc2cc3c(s2)CCC3)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine?
The InChIKey is NUMPCFWJGNBCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-17(2,3)16-13(11-20(4)19-16)9-18-10-14-8-12-6-5-7-15(12)21-14/h8,11,18H,5-7,9-10H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine has a molecular weight of 303.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine is sourced from PubChem (CID 83074898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).