4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole

C12H12N2O — CID 137477380

IUPAC4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole
SMILESc1cc2c(c(-c3cn[nH]c3)c1)CCOC2
InChIInChI=1S/C12H12N2O/c1-2-9-8-15-5-4-12(9)11(3-1)10-6-13-14-7-10/h1-3,6-7H,4-5,8H2,(H,13,14)
InChIKeyHBYIPQZXEKSVQN-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.15
Rot. Bonds1

About 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole

4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole (PubChem CID 137477380) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole
PubChem CID137477380
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole
SMILESc1cc2c(c(-c3cn[nH]c3)c1)CCOC2
InChIInChI=1S/C12H12N2O/c1-2-9-8-15-5-4-12(9)11(3-1)10-6-13-14-7-10/h1-3,6-7H,4-5,8H2,(H,13,14)
InChIKeyHBYIPQZXEKSVQN-UHFFFAOYSA-N
XLogP2.15
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole (CID 137477380) is 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole is c1cc2c(c(-c3cn[nH]c3)c1)CCOC2.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole?
The InChIKey is HBYIPQZXEKSVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-9-8-15-5-4-12(9)11(3-1)10-6-13-14-7-10/h1-3,6-7H,4-5,8H2,(H,13,14).
What are the key properties of 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole?
4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole has a molecular weight of 200.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole is sourced from PubChem (CID 137477380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).