3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate

C16H18N2O3 — CID 86793572

IUPAC3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)OCC1CCOc2ccccc21
InChIInChI=1S/C16H18N2O3/c1-11-14(9-18(2)17-11)16(19)21-10-12-7-8-20-15-6-4-3-5-13(12)15/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyGPBXCPTVZDLKRO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.45
Rot. Bonds3

About 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate

3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate (PubChem CID 86793572) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate
PubChem CID86793572
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate
SMILESCc1nn(C)cc1C(=O)OCC1CCOc2ccccc21
InChIInChI=1S/C16H18N2O3/c1-11-14(9-18(2)17-11)16(19)21-10-12-7-8-20-15-6-4-3-5-13(12)15/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyGPBXCPTVZDLKRO-UHFFFAOYSA-N
XLogP2.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-chromen-4-ylmethyl 5-methyl-1,3-oxazole-4-carboxylate
CID 86793567
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 104768768
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,5-dimethylpyrazol-4-amine
CID 104768444
ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate
CID 104772435
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrole-2-carboxylate
CID 102604479
2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenol
CID 104768812
4-[(2-propan-2-ylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104771996
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,3-dimethylpyrazol-4-amine
CID 102805247
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate (CID 86793572) is 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate is Cc1nn(C)cc1C(=O)OCC1CCOc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is GPBXCPTVZDLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-14(9-18(2)17-11)16(19)21-10-12-7-8-20-15-6-4-3-5-13(12)15/h3-6,9,12H,7-8,10H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate?
3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 86793572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).