1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide

C33H28N4O2 — CID 25181391

IUPAC1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C33H28N4O2/c1-24-22-30(33(39)36(27-14-4-2-5-15-27)28-16-6-3-7-17-28)34-37(24)31-19-11-10-18-29(31)32(38)35-21-20-25-12-8-9-13-26(25)23-35/h2-19,22H,20-21,23H2,1H3
InChIKeyGTQPMXUXXJDUHK-UHFFFAOYSA-N
MW512.61 g/mol
LogP6.36
Rot. Bonds5

About 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide

1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (PubChem CID 25181391) has the molecular formula C33H28N4O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
PubChem CID25181391
Molecular FormulaC33H28N4O2
Molecular Weight512.61 g/mol
Exact Mass512.22
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C33H28N4O2/c1-24-22-30(33(39)36(27-14-4-2-5-15-27)28-16-6-3-7-17-28)34-37(24)31-19-11-10-18-29(31)32(38)35-21-20-25-12-8-9-13-26(25)23-35/h2-19,22H,20-21,23H2,1H3
InChIKeyGTQPMXUXXJDUHK-UHFFFAOYSA-N
XLogP6.36
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide (CID 25181391) is 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is Cc1cc(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
The InChIKey is GTQPMXUXXJDUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O2/c1-24-22-30(33(39)36(27-14-4-2-5-15-27)28-16-6-3-7-17-28)34-37(24)31-19-11-10-18-29(31)32(38)35-21-20-25-12-8-9-13-26(25)23-35/h2-19,22H,20-21,23H2,1H3.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide?
1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 25181391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).