2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide

C13H20N4O — CID 62040285

IUPAC2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
SMILESCc1[nH]ncc1CCCNC(=O)C(C#N)C(C)C
InChIInChI=1S/C13H20N4O/c1-9(2)12(7-14)13(18)15-6-4-5-11-8-16-17-10(11)3/h8-9,12H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyTYYVDCNHONHNLB-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.56
Rot. Bonds6

About 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide

2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide (PubChem CID 62040285) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide.

Molecular Properties

Compound Name2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
PubChem CID62040285
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
SMILESCc1[nH]ncc1CCCNC(=O)C(C#N)C(C)C
InChIInChI=1S/C13H20N4O/c1-9(2)12(7-14)13(18)15-6-4-5-11-8-16-17-10(11)3/h8-9,12H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyTYYVDCNHONHNLB-UHFFFAOYSA-N
XLogP1.56
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.56
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

2-cyano-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-phenylacetamide
CID 62878662
2-(aminomethyl)-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 62038992
2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 62040091
3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid
CID 64894782
1-(4-cyanophenyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 34695025
3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 62040744
2,5-dibromo-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 114372171
2-amino-4-methoxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 55080724
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2H-triazole-4-carboxamide
CID 78924905
5-chloro-2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 115532278
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-5-yl)acetamide
CID 79004761
2-[2-(aminomethyl)phenyl]-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 81312582

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide?
The IUPAC name of 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide (CID 62040285) is 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide.
What is the SMILES notation for 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide?
The canonical SMILES for 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide is Cc1[nH]ncc1CCCNC(=O)C(C#N)C(C)C.
What is the InChIKey of 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide?
The InChIKey is TYYVDCNHONHNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9(2)12(7-14)13(18)15-6-4-5-11-8-16-17-10(11)3/h8-9,12H,4-6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide?
2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide has a molecular weight of 248.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide is sourced from PubChem (CID 62040285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).