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

C41H41ClN6O5S — CID 71062406

IUPACN,N-dibutyl-4-chloro-1-[4-[(7-cyanonaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(C#N)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C41H41ClN6O5S/c1-4-6-19-46(20-7-5-2)41(51)38-37(42)27(3)48(44-38)36-17-15-31(24-35(36)40(50)47-21-18-29-10-8-9-11-32(29)26-47)39(49)45-54(52,53)34-16-14-30-13-12-28(25-43)22-33(30)23-34/h8-17,22-24H,4-7,18-21,26H2,1-3H3,(H,45,49)
InChIKeyQOVSBWVQKDDSMJ-UHFFFAOYSA-N
MW765.34 g/mol
LogP7.22
Rot. Bonds12

About 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

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 (PubChem CID 71062406) has the molecular formula C41H41ClN6O5S and a molecular weight of 765.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,N-dibutyl-4-chloro-1-[4-[(7-cyanonaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71062406
Molecular FormulaC41H41ClN6O5S
Molecular Weight765.34 g/mol
Exact Mass764.25
IUPAC NameN,N-dibutyl-4-chloro-1-[4-[(7-cyanonaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(C#N)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C41H41ClN6O5S/c1-4-6-19-46(20-7-5-2)41(51)38-37(42)27(3)48(44-38)36-17-15-31(24-35(36)40(50)47-21-18-29-10-8-9-11-32(29)26-47)39(49)45-54(52,53)34-16-14-30-13-12-28(25-43)22-33(30)23-34/h8-17,22-24H,4-7,18-21,26H2,1-3H3,(H,45,49)
InChIKeyQOVSBWVQKDDSMJ-UHFFFAOYSA-N
XLogP7.22
TPSA145.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.34
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccc(C#N)cc4c3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of 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?
The InChIKey is QOVSBWVQKDDSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN6O5S/c1-4-6-19-46(20-7-5-2)41(51)38-37(42)27(3)48(44-38)36-17-15-31(24-35(36)40(50)47-21-18-29-10-8-9-11-32(29)26-47)39(49)45-54(52,53)34-16-14-30-13-12-28(25-43)22-33(30)23-34/h8-17,22-24H,4-7,18-21,26H2,1-3H3,(H,45,49).
What are the key properties of 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?
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 has a molecular weight of 765.34 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71062406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).