N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide

C41H44ClN5O5S — CID 70690005

IUPACN,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2C)c(C)c1Cl
InChIInChI=1S/C41H44ClN5O5S/c1-5-7-22-45(23-8-6-2)41(50)38-37(42)28(4)47(43-38)36-20-18-32(26-35(36)40(49)46-24-21-30-14-11-12-16-34(30)27(46)3)39(48)44-53(51,52)33-19-17-29-13-9-10-15-31(29)25-33/h9-20,25-27H,5-8,21-24H2,1-4H3,(H,44,48)
InChIKeyWWMZHZBCWSLSAA-UHFFFAOYSA-N
MW754.35 g/mol
LogP7.91
Rot. Bonds12

About N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide

N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide (PubChem CID 70690005) has the molecular formula C41H44ClN5O5S and a molecular weight of 754.35 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide
PubChem CID70690005
Molecular FormulaC41H44ClN5O5S
Molecular Weight754.35 g/mol
Exact Mass753.28
IUPAC NameN,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2C)c(C)c1Cl
InChIInChI=1S/C41H44ClN5O5S/c1-5-7-22-45(23-8-6-2)41(50)38-37(42)28(4)47(43-38)36-20-18-32(26-35(36)40(49)46-24-21-30-14-11-12-16-34(30)27(46)3)39(48)44-53(51,52)33-19-17-29-13-9-10-15-31(29)25-33/h9-20,25-27H,5-8,21-24H2,1-4H3,(H,44,48)
InChIKeyWWMZHZBCWSLSAA-UHFFFAOYSA-N
XLogP7.91
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.35
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-Dibutyl-4-Chloranyl-1-[2-(3,4-Dihydro-1h-Isoquinolin-2-Ylcarbonyl)-4-[(7-Iodanylnaphthalen-2-Yl)sulfonylcarbamoyl]phenyl]-5-Methyl-Pyrazole-3-Carboxamide
CID 56973535
1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 25113117
N,N-dibutyl-4-chloro-1-[4-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 66561644
(S)-N,N-dibutyl-4-chloro-1-(2-(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 66561645
1-(2-((S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl)-N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide
CID 66561714
N,N-dibutyl-4-chloro-1-[2-[(3S)-3-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 70681590
N,N-dibutyl-4-chloro-5-methyl-1-[2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 70683708
N,N-dibutyl-4-chloro-1-[2-(2,4-dihydro-1H-quinazoline-3-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 70683709
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(8-iodonaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 70685854
N,N-dibutyl-4-chloro-1-[4-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 70690004
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[(1-ethyl-2,3-dihydroindol-5-yl)sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 70692163
N,N-Dibutyl-4-chloro-1-(2-((S)-3-((3-methoxypropoxy)methyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 70692164

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide (CID 70690005) is N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2C)c(C)c1Cl.
What is the InChIKey of N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is WWMZHZBCWSLSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN5O5S/c1-5-7-22-45(23-8-6-2)41(50)38-37(42)28(4)47(43-38)36-20-18-32(26-35(36)40(49)46-24-21-30-14-11-12-16-34(30)27(46)3)39(48)44-53(51,52)33-19-17-29-13-9-10-15-31(29)25-33/h9-20,25-27H,5-8,21-24H2,1-4H3,(H,44,48).
What are the key properties of N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide?
N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 754.35 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-chloro-5-methyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 70690005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).