methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate

C12H12N4O3 — CID 137128026

IUPACmethyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2nc3c(c(=O)[nH]2)CC3)c1C
InChIInChI=1S/C12H12N4O3/c1-6-8(11(18)19-2)5-13-16(6)12-14-9-4-3-7(9)10(17)15-12/h5H,3-4H2,1-2H3,(H,14,15,17)
InChIKeyCABMXKQLUDRKBM-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.15
Rot. Bonds2

About methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate

methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate (PubChem CID 137128026) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate
PubChem CID137128026
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Namemethyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2nc3c(c(=O)[nH]2)CC3)c1C
InChIInChI=1S/C12H12N4O3/c1-6-8(11(18)19-2)5-13-16(6)12-14-9-4-3-7(9)10(17)15-12/h5H,3-4H2,1-2H3,(H,14,15,17)
InChIKeyCABMXKQLUDRKBM-UHFFFAOYSA-N
XLogP0.15
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate with MolForge

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Related Compounds

iodomethyl 5-amino-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carboxylate
CID 145286939
2-[5-methyl-4-[2-methyl-4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049148
2-[4-(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137129930
2-[4-[4-(benzenesulfonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049322
2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049135
2-[5-methyl-4-[4-(4-phenyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049654
methyl 5-methyl-1-(4-prop-1-en-2-ylphenyl)pyrazole-4-carboxylate
CID 86692434
6,6-dimethyl-2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-5,7-dihydro-3H-cyclopenta[d]pyrimidin-4-one
CID 137049710
methyl 2-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135693598
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957
methyl 1-(5-chloro-6-methoxy-3-methyl-2-pyridinyl)-5-methylpyrazole-4-carboxylate
CID 54256485
2-chloro-N-[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]acetamide
CID 135551814

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate (CID 137128026) is methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2nc3c(c(=O)[nH]2)CC3)c1C.
What is the InChIKey of methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate?
The InChIKey is CABMXKQLUDRKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-6-8(11(18)19-2)5-13-16(6)12-14-9-4-3-7(9)10(17)15-12/h5H,3-4H2,1-2H3,(H,14,15,17).
What are the key properties of methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate?
methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 137128026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).