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

C16H18N2O2 — CID 105082158

IUPAC3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)C2OCCc3ccccc32)cn1
InChIInChI=1S/C16H18N2O2/c1-2-8-18-11-13(10-17-18)15(19)16-14-6-4-3-5-12(14)7-9-20-16/h3-6,10-11,16H,2,7-9H2,1H3
InChIKeyHREUHASXRUKOIK-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.79
Rot. Bonds4

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

3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone (PubChem CID 105082158) 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-(1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone
PubChem CID105082158
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)C2OCCc3ccccc32)cn1
InChIInChI=1S/C16H18N2O2/c1-2-8-18-11-13(10-17-18)15(19)16-14-6-4-3-5-12(14)7-9-20-16/h3-6,10-11,16H,2,7-9H2,1H3
InChIKeyHREUHASXRUKOIK-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

Analyze 3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone
CID 105100033
3,4-dihydro-2H-chromen-4-yl-(1-propylpyrazol-4-yl)methanone
CID 65408926
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 105103456
3,4-dihydro-1H-isochromen-1-yl-(5-methyl-3-pyridinyl)methanone
CID 105122850
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543
2,3-dihydro-1,4-benzoxathiin-2-yl-(1-propylpyrazol-4-yl)methanone
CID 106600693
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944048
9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944044

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone (CID 105082158) is 3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)C2OCCc3ccccc32)cn1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone?
The InChIKey is HREUHASXRUKOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-8-18-11-13(10-17-18)15(19)16-14-6-4-3-5-12(14)7-9-20-16/h3-6,10-11,16H,2,7-9H2,1H3.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-yl)methanone?
3,4-dihydro-1H-isochromen-1-yl-(1-propylpyrazol-4-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-(1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 105082158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).