2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid

C13H16N4O4 — CID 126642972

IUPAC2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid
SMILESCC(=O)N1CC=C(c2cn(CC(=O)O)nc2C(N)=O)CC1
InChIInChI=1S/C13H16N4O4/c1-8(18)16-4-2-9(3-5-16)10-6-17(7-11(19)20)15-12(10)13(14)21/h2,6H,3-5,7H2,1H3,(H2,14,21)(H,19,20)
InChIKeyZIPWAZKDVAXHLW-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.30
Rot. Bonds4

About 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid

2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid (PubChem CID 126642972) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid
PubChem CID126642972
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid
SMILESCC(=O)N1CC=C(c2cn(CC(=O)O)nc2C(N)=O)CC1
InChIInChI=1S/C13H16N4O4/c1-8(18)16-4-2-9(3-5-16)10-6-17(7-11(19)20)15-12(10)13(14)21/h2,6H,3-5,7H2,1H3,(H2,14,21)(H,19,20)
InChIKeyZIPWAZKDVAXHLW-UHFFFAOYSA-N
XLogP-0.30
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1-hydroxynaphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 18751551
1-[4-(2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59326965
4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridazine-3,6-dione
CID 162482077
1-[4-(2-tert-butyl-5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 158681077
2-[4-(4-acetylpiperazine-1-carbonyl)triazol-1-yl]acetic acid
CID 66290605
1-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 135343209
1-[4-(2-tert-butyl-5-chloro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139473206
1-[4-[2-(4-aminophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59373928
4-(3-amino-6-chloropyridazin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175122167
[1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid
CID 143096357
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
1-[4-(6-bromo-1H-indazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 121326046

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid (CID 126642972) is 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid is CC(=O)N1CC=C(c2cn(CC(=O)O)nc2C(N)=O)CC1.
What is the InChIKey of 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid?
The InChIKey is ZIPWAZKDVAXHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-8(18)16-4-2-9(3-5-16)10-6-17(7-11(19)20)15-12(10)13(14)21/h2,6H,3-5,7H2,1H3,(H2,14,21)(H,19,20).
What are the key properties of 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid?
2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid has a molecular weight of 292.30 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-carbamoylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 126642972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).