1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

C24H27Cl2N5O — CID 69295198

IUPAC1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
SMILESCN1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)ccc2C1
InChIInChI=1S/C24H27Cl2N5O/c1-24(2,3)20-13-21(28-23(32)27-19-7-5-6-18(25)22(19)26)31(29-20)17-9-8-16-14-30(4)11-10-15(16)12-17/h5-9,12-13H,10-11,14H2,1-4H3,(H2,27,28,32)
InChIKeySQUXHMFIIIUZBC-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.11
Rot. Bonds3

About 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 69295198) has the molecular formula C24H27Cl2N5O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
PubChem CID69295198
Molecular FormulaC24H27Cl2N5O
Molecular Weight472.42 g/mol
Exact Mass471.16
IUPAC Name1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
SMILESCN1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)ccc2C1
InChIInChI=1S/C24H27Cl2N5O/c1-24(2,3)20-13-21(28-23(32)27-19-7-5-6-18(25)22(19)26)31(29-20)17-9-8-16-14-30(4)11-10-15(16)12-17/h5-9,12-13H,10-11,14H2,1-4H3,(H2,27,28,32)
InChIKeySQUXHMFIIIUZBC-UHFFFAOYSA-N
XLogP6.11
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (CID 69295198) is 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is CN1CCc2cc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc(Cl)c3Cl)ccc2C1.
What is the InChIKey of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
The InChIKey is SQUXHMFIIIUZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O/c1-24(2,3)20-13-21(28-23(32)27-19-7-5-6-18(25)22(19)26)31(29-20)17-9-8-16-14-30(4)11-10-15(16)12-17/h5-9,12-13H,10-11,14H2,1-4H3,(H2,27,28,32).
What are the key properties of 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 472.42 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 69295198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).