N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

C48H39Cl4N5O5S — CID 89261475

IUPACN-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(Cl)ccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl)c1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C48H39Cl4N5O5S/c1-3-4-22-56(36-14-8-12-32(25-36)31-11-7-13-35(49)24-31)48(60)45-44(52)29(2)57(53-45)43-20-15-33(26-40(43)47(59)55-23-21-30-9-5-6-10-34(30)28-55)46(58)54-63(61,62)37-16-17-38-39(27-37)42(51)19-18-41(38)50/h5-20,24-27H,3-4,21-23,28H2,1-2H3,(H,54,58)
InChIKeyLEAAKDPVVASCFX-UHFFFAOYSA-N
MW939.75 g/mol
LogP11.38
Rot. Bonds11

About N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 89261475) has the molecular formula C48H39Cl4N5O5S and a molecular weight of 939.75 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID89261475
Molecular FormulaC48H39Cl4N5O5S
Molecular Weight939.75 g/mol
Exact Mass937.14
IUPAC NameN-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(Cl)ccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl)c1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C48H39Cl4N5O5S/c1-3-4-22-56(36-14-8-12-32(25-36)31-11-7-13-35(49)24-31)48(60)45-44(52)29(2)57(53-45)43-20-15-33(26-40(43)47(59)55-23-21-30-9-5-6-10-34(30)28-55)46(58)54-63(61,62)37-16-17-38-39(27-37)42(51)19-18-41(38)50/h5-20,24-27H,3-4,21-23,28H2,1-2H3,(H,54,58)
InChIKeyLEAAKDPVVASCFX-UHFFFAOYSA-N
XLogP11.38
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.75
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062149
N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 89239871
N,N-dibutyl-4-chloro-1-[4-[(7-cyanonaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062406
N,N-dibutyl-4-chloro-1-[4-[[1-(cyclohexylmethyl)-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062347
4-chloro-N-[(3,4-dichlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-N,5-dimethylpyrazole-3-carboxamide
CID 71062341
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 70692161
methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78005462
N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062622
N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide
CID 70694218
N-tert-butyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrazole-3-carboxamide
CID 123294395
butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 118183354
N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 71062286

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 89261475) is N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(Cl)ccc(Cl)c4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl)c1cccc(-c2cccc(Cl)c2)c1.
What is the InChIKey of N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is LEAAKDPVVASCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39Cl4N5O5S/c1-3-4-22-56(36-14-8-12-32(25-36)31-11-7-13-35(49)24-31)48(60)45-44(52)29(2)57(53-45)43-20-15-33(26-40(43)47(59)55-23-21-30-9-5-6-10-34(30)28-55)46(58)54-63(61,62)37-16-17-38-39(27-37)42(51)19-18-41(38)50/h5-20,24-27H,3-4,21-23,28H2,1-2H3,(H,54,58).
What are the key properties of N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 939.75 g/mol, XLogP of 11.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-[3-(3-chlorophenyl)phenyl]-1-[4-[(5,8-dichloronaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 89261475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).