3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine

C14H21N3S — CID 47185945

IUPAC3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C14H21N3S/c1-14(2,3)6-7-15-9-11-10-16-17-13(11)12-5-4-8-18-12/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyHGMRQZWCGWEJFA-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.66
Rot. Bonds5

About 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine

3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine (PubChem CID 47185945) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine
PubChem CID47185945
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine
SMILESCC(C)(C)CCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C14H21N3S/c1-14(2,3)6-7-15-9-11-10-16-17-13(11)12-5-4-8-18-12/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyHGMRQZWCGWEJFA-UHFFFAOYSA-N
XLogP3.66
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 115733069
(E)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pent-3-en-1-amine
CID 115628993
3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 54905369
3-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43233141
N-[3-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propyl]methanesulfonamide
CID 49462341
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
CID 60863763
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]prop-2-en-1-amine
CID 43233175
2-(3-methylphenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 62314088
N-tert-butyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]acetamide;hydrochloride
CID 86776335
2-(4-fluorophenyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 154834574
N-[(1-methylcyclopropyl)methyl]-1-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanamine
CID 103724288
1-(2-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233210

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine (CID 47185945) is 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine is CC(C)(C)CCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is HGMRQZWCGWEJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-14(2,3)6-7-15-9-11-10-16-17-13(11)12-5-4-8-18-12/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine?
3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 263.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 47185945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).