N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide

C9H11N3O — CID 107989822

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cn[nH]c1C
InChIInChI=1S/C9H11N3O/c1-3-4-9(13)10-5-8-6-11-12-7(8)2/h6H,5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyMTWWHODHBPNCBB-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.36
Rot. Bonds2

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide

N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide (PubChem CID 107989822) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide
PubChem CID107989822
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cn[nH]c1C
InChIInChI=1S/C9H11N3O/c1-3-4-9(13)10-5-8-6-11-12-7(8)2/h6H,5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyMTWWHODHBPNCBB-UHFFFAOYSA-N
XLogP0.36
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentamethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 61003845
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 60767372
2-methyl-2-(methylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 62846720
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82821092
N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclopent-3-ene-1-carboxamide
CID 64766749
2-amino-N-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]acetamide
CID 61021792
3,3,3-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)propanamide
CID 103310272
(2R)-2-amino-3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 79013070
1-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 80598871
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetic acid
CID 43663721
3,4-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736056
(2S)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide
CID 93431387

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide (CID 107989822) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide is CC#CC(=O)NCc1cn[nH]c1C.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide?
The InChIKey is MTWWHODHBPNCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-3-4-9(13)10-5-8-6-11-12-7(8)2/h6H,5H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide has a molecular weight of 177.21 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]but-2-ynamide is sourced from PubChem (CID 107989822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).