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

C21H20ClN3O2 — CID 71824855

IUPAC[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCOc1ccc(-c2[nH]ncc2C(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C21H20ClN3O2/c1-2-27-19-8-7-15(11-18(19)22)20-17(12-23-24-20)21(26)25-10-9-14-5-3-4-6-16(14)13-25/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,24)
InChIKeyJXQCFENEUJFCKC-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.33
Rot. Bonds4

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

[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 71824855) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID71824855
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCOc1ccc(-c2[nH]ncc2C(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C21H20ClN3O2/c1-2-27-19-8-7-15(11-18(19)22)20-17(12-23-24-20)21(26)25-10-9-14-5-3-4-6-16(14)13-25/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,24)
InChIKeyJXQCFENEUJFCKC-UHFFFAOYSA-N
XLogP4.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloro-4-ethoxyphenyl)-N-cyclohexyl-1H-pyrazole-4-carboxamide
CID 71824281
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 45373966
5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 976021
[5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone
CID 15451931
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(5-chloro-2-propoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 71977744
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18271747
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 24516012
[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 167835801
N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108881016
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
(4-methylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 60712084

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 71824855) is [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCOc1ccc(-c2[nH]ncc2C(=O)N2CCc3ccccc3C2)cc1Cl.
What is the InChIKey of [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JXQCFENEUJFCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-2-27-19-8-7-15(11-18(19)22)20-17(12-23-24-20)21(26)25-10-9-14-5-3-4-6-16(14)13-25/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,24).
What are the key properties of [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 381.86 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 71824855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).