2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide

C13H20N4O — CID 112549878

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCc1cn(C)nc1CC
InChIInChI=1S/C13H20N4O/c1-5-7-14-13(18)10(3)15-8-11-9-17(4)16-12(11)6-2/h1,9-10,15H,6-8H2,2-4H3,(H,14,18)
InChIKeyXFUKYNORUUUQGP-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.21
Rot. Bonds6

About 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide

2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide (PubChem CID 112549878) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide
PubChem CID112549878
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)NCc1cn(C)nc1CC
InChIInChI=1S/C13H20N4O/c1-5-7-14-13(18)10(3)15-8-11-9-17(4)16-12(11)6-2/h1,9-10,15H,6-8H2,2-4H3,(H,14,18)
InChIKeyXFUKYNORUUUQGP-UHFFFAOYSA-N
XLogP0.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-pentan-3-ylpropanamide
CID 115886870
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanamide
CID 112549216
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pent-4-yn-2-amine
CID 115885755
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 114987173
2-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]butanamide
CID 112668671
2-(butan-2-ylamino)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]acetamide
CID 112669166
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-ethylsulfonylpropan-2-amine
CID 115885692
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 112549530
(3Z)-3-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 112671821
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpropan-2-amine
CID 112549539
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 115885307

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide (CID 112549878) is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)NCc1cn(C)nc1CC.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide?
The InChIKey is XFUKYNORUUUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-5-7-14-13(18)10(3)15-8-11-9-17(4)16-12(11)6-2/h1,9-10,15H,6-8H2,2-4H3,(H,14,18).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide?
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide has a molecular weight of 248.33 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 112549878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).