N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide

C20H18Cl2N4O — CID 68885019

IUPACN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)c3ccn[nH]3)c2)C1
InChIInChI=1S/C20H18Cl2N4O/c1-26-10-16(15-8-13(21)9-18(22)17(15)11-26)12-3-2-4-14(7-12)24-20(27)19-5-6-23-25-19/h2-9,16H,10-11H2,1H3,(H,23,25)(H,24,27)
InChIKeyGIEKZBPGVQLUIX-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.55
Rot. Bonds3

About N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 68885019) has the molecular formula C20H18Cl2N4O and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID68885019
Molecular FormulaC20H18Cl2N4O
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC NameN-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)c3ccn[nH]3)c2)C1
InChIInChI=1S/C20H18Cl2N4O/c1-26-10-16(15-8-13(21)9-18(22)17(15)11-26)12-3-2-4-14(7-12)24-20(27)19-5-6-23-25-19/h2-9,16H,10-11H2,1H3,(H,23,25)(H,24,27)
InChIKeyGIEKZBPGVQLUIX-UHFFFAOYSA-N
XLogP4.55
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158942218
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,3-dihydro-1H-imidazole-4-carboxamide
CID 142248514
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 160793181
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-methylsulfanylurea
CID 87633613
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
CID 70906028
(2S)-4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 58906503
4-amino-2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 11442662
N-[2-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]ethyl]prop-2-enamide
CID 89051674
N-[3-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide;ethane
CID 142248465
N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxy-N'-(2-methoxyethyl)butanediamide
CID 118011687
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 172804184

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide (CID 68885019) is N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)c3ccn[nH]3)c2)C1.
What is the InChIKey of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is GIEKZBPGVQLUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O/c1-26-10-16(15-8-13(21)9-18(22)17(15)11-26)12-3-2-4-14(7-12)24-20(27)19-5-6-23-25-19/h2-9,16H,10-11H2,1H3,(H,23,25)(H,24,27).
What are the key properties of N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide?
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 68885019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).