[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H19ClN4O — CID 135523958

IUPAC[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C23H19ClN4O/c24-19-7-3-6-16(10-19)20-13-26-27-22(20)18-11-21(25-12-18)23(29)28-9-8-15-4-1-2-5-17(15)14-28/h1-7,10-13,25H,8-9,14H2,(H,26,27)
InChIKeyMWATXBYHLNDFKU-UHFFFAOYSA-N
MW402.89 g/mol
LogP4.92
Rot. Bonds3

About [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 135523958) has the molecular formula C23H19ClN4O and a molecular weight of 402.89 g/mol. Its IUPAC name is [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID135523958
Molecular FormulaC23H19ClN4O
Molecular Weight402.89 g/mol
Exact Mass402.12
IUPAC Name[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C23H19ClN4O/c24-19-7-3-6-16(10-19)20-13-26-27-22(20)18-11-21(25-12-18)23(29)28-9-8-15-4-1-2-5-17(15)14-28/h1-7,10-13,25H,8-9,14H2,(H,26,27)
InChIKeyMWATXBYHLNDFKU-UHFFFAOYSA-N
XLogP4.92
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 135523958) is [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MWATXBYHLNDFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O/c24-19-7-3-6-16(10-19)20-13-26-27-22(20)18-11-21(25-12-18)23(29)28-9-8-15-4-1-2-5-17(15)14-28/h1-7,10-13,25H,8-9,14H2,(H,26,27).
What are the key properties of [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 402.89 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 135523958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).