N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide

C8H13N3O2 — CID 129034342

IUPACN-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide
SMILESCCC(=O)NCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H13N3O2/c1-3-7(12)9-4-6-5(2)10-11-8(6)13/h3-4H2,1-2H3,(H,9,12)(H2,10,11,13)
InChIKeySJHQPSKXCKOHDV-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.04
Rot. Bonds3

About N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide

N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide (PubChem CID 129034342) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound NameN-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide
PubChem CID129034342
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC NameN-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide
SMILESCCC(=O)NCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C8H13N3O2/c1-3-7(12)9-4-6-5(2)10-11-8(6)13/h3-4H2,1-2H3,(H,9,12)(H2,10,11,13)
InChIKeySJHQPSKXCKOHDV-UHFFFAOYSA-N
XLogP0.04
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide?
The IUPAC name of N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide (CID 129034342) is N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide?
The canonical SMILES for N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide is CCC(=O)NCc1c(C)[nH][nH]c1=O.
What is the InChIKey of N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide?
The InChIKey is SJHQPSKXCKOHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-7(12)9-4-6-5(2)10-11-8(6)13/h3-4H2,1-2H3,(H,9,12)(H2,10,11,13).
What are the key properties of N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide?
N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide has a molecular weight of 183.21 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 129034342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).