N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline

C17H21N3 — CID 83086334

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2cn(C)nc2C(C)(C)C)c1
InChIInChI=1S/C17H21N3/c1-6-13-8-7-9-15(10-13)18-11-14-12-20(5)19-16(14)17(2,3)4/h1,7-10,12,18H,11H2,2-5H3
InChIKeyQZPSIYSDTMPLQW-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.31
Rot. Bonds3

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline (PubChem CID 83086334) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline
PubChem CID83086334
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2cn(C)nc2C(C)(C)C)c1
InChIInChI=1S/C17H21N3/c1-6-13-8-7-9-15(10-13)18-11-14-12-20(5)19-16(14)17(2,3)4/h1,7-10,12,18H,11H2,2-5H3
InChIKeyQZPSIYSDTMPLQW-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-chloropyridin-4-amine
CID 83089816
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 83089718
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
N-(3-ethynylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008609
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-ethoxyaniline
CID 83075774
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylpyridin-3-amine
CID 103887758
2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline
CID 103478063
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1H-indazol-6-amine
CID 83090155
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline (CID 83086334) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline is C#Cc1cccc(NCc2cn(C)nc2C(C)(C)C)c1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline?
The InChIKey is QZPSIYSDTMPLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-6-13-8-7-9-15(10-13)18-11-14-12-20(5)19-16(14)17(2,3)4/h1,7-10,12,18H,11H2,2-5H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline has a molecular weight of 267.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-ethynylaniline is sourced from PubChem (CID 83086334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).