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

C29H36N4O2 — CID 44570049

IUPACN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C29H36N4O2/c1-4-6-17-31(18-7-5-2)29(35)26-20-22(3)33(30-26)27-15-11-10-14-25(27)28(34)32-19-16-23-12-8-9-13-24(23)21-32/h8-15,20H,4-7,16-19,21H2,1-3H3
InChIKeyFMDKBLIVRUNPCH-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.42
Rot. Bonds9

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

N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 44570049) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID44570049
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC NameN,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C29H36N4O2/c1-4-6-17-31(18-7-5-2)29(35)26-20-22(3)33(30-26)27-15-11-10-14-25(27)28(34)32-19-16-23-12-8-9-13-24(23)21-32/h8-15,20H,4-7,16-19,21H2,1-3H3
InChIKeyFMDKBLIVRUNPCH-UHFFFAOYSA-N
XLogP5.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 44570049) is N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is FMDKBLIVRUNPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-4-6-17-31(18-7-5-2)29(35)26-20-22(3)33(30-26)27-15-11-10-14-25(27)28(34)32-19-16-23-12-8-9-13-24(23)21-32/h8-15,20H,4-7,16-19,21H2,1-3H3.
What are the key properties of N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).