3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone

C16H18N2O2 — CID 105100033

IUPAC3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone
SMILESCCCn1nccc1C(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H18N2O2/c1-2-10-18-14(7-9-17-18)15(19)16-13-6-4-3-5-12(13)8-11-20-16/h3-7,9,16H,2,8,10-11H2,1H3
InChIKeyDEFAGYSZZCGFQN-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.79
Rot. Bonds4

About 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone

3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone (PubChem CID 105100033) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone
PubChem CID105100033
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone
SMILESCCCn1nccc1C(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H18N2O2/c1-2-10-18-14(7-9-17-18)15(19)16-13-6-4-3-5-12(13)8-11-20-16/h3-7,9,16H,2,8,10-11H2,1H3
InChIKeyDEFAGYSZZCGFQN-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone
CID 105082158
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
oxan-2-yl-(2-propylpyrazol-3-yl)methanone
CID 114972338
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
(4-methylmorpholin-2-yl)-(2-propylpyrazol-3-yl)methanone
CID 79077309
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
3-bicyclo[3.1.0]hexanyl-(2-propylpyrazol-3-yl)methanone
CID 114972285
azetidin-3-yl-(2-propylpyrazol-3-yl)methanone
CID 116583695
morpholin-2-yl-(2-propylpyrazol-3-yl)methanone
CID 116561656
7-bicyclo[4.1.0]heptanyl-(2-propylpyrazol-3-yl)methanone
CID 114972299

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone (CID 105100033) is 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone is CCCn1nccc1C(=O)C1OCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone?
The InChIKey is DEFAGYSZZCGFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-10-18-14(7-9-17-18)15(19)16-13-6-4-3-5-12(13)8-11-20-16/h3-7,9,16H,2,8,10-11H2,1H3.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone?
3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone has a molecular weight of 270.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone is sourced from PubChem (CID 105100033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).