3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole

C11H16N2O3 — CID 175438223

IUPAC3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole
SMILESCc1cn[nH]c1C.O=C(O)C1CCC=CO1
InChIInChI=1S/C6H8O3.C5H8N2/c7-6(8)5-3-1-2-4-9-5;1-4-3-6-7-5(4)2/h2,4-5H,1,3H2,(H,7,8);3H,1-2H3,(H,6,7)
InChIKeyRXKTZKKTBHLJHS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.79
Rot. Bonds1

About 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole

3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole (PubChem CID 175438223) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole
PubChem CID175438223
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole
SMILESCc1cn[nH]c1C.O=C(O)C1CCC=CO1
InChIInChI=1S/C6H8O3.C5H8N2/c7-6(8)5-3-1-2-4-9-5;1-4-3-6-7-5(4)2/h2,4-5H,1,3H2,(H,7,8);3H,1-2H3,(H,6,7)
InChIKeyRXKTZKKTBHLJHS-UHFFFAOYSA-N
XLogP1.79
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62065650
4,5-dimethyl-1H-pyrazole;pyridine;sulfuric acid
CID 174823616
4,5-dimethyl-1H-pyrazole;piperazine-2-carboxamide
CID 174908867
(2R)-1-(5-methyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78993916
N-(5-methyl-1H-pyrazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112521730
2-cyclopropyl-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 115629912
(2R)-2-[(5-methyl-1H-pyrazol-4-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 155225300
N-(5-methyl-1H-pyrazol-4-yl)piperidine-2-carboxamide
CID 110837895
N-cyclopropyl-4-methyl-1H-pyrazole-5-carboxamide
CID 110847961
4-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]oxolane-3-carboxylic acid
CID 66241459
[(5-methyl-1H-pyrazol-4-yl)-(oxan-4-yl)sulfamoyl]carbamic acid
CID 155225412
3-(5-methyl-1H-pyrazol-4-yl)propanoic acid
CID 23006022

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole?
The IUPAC name of 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole (CID 175438223) is 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole?
The canonical SMILES for 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole is Cc1cn[nH]c1C.O=C(O)C1CCC=CO1.
What is the InChIKey of 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole?
The InChIKey is RXKTZKKTBHLJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C5H8N2/c7-6(8)5-3-1-2-4-9-5;1-4-3-6-7-5(4)2/h2,4-5H,1,3H2,(H,7,8);3H,1-2H3,(H,6,7).
What are the key properties of 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole?
3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole has a molecular weight of 224.26 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-2-carboxylic acid;4,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 175438223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).