methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate

C24H27N5O3 — CID 46363579

IUPACmethyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)NCCCN3CCc4ccccc4C3)cc2)c1N
InChIInChI=1S/C24H27N5O3/c1-32-24(31)21-15-27-29(22(21)25)20-9-7-18(8-10-20)23(30)26-12-4-13-28-14-11-17-5-2-3-6-19(17)16-28/h2-3,5-10,15H,4,11-14,16,25H2,1H3,(H,26,30)
InChIKeyYMSBMUJTDPSAKY-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.42
Rot. Bonds7

About methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate

methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 46363579) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID46363579
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Namemethyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)NCCCN3CCc4ccccc4C3)cc2)c1N
InChIInChI=1S/C24H27N5O3/c1-32-24(31)21-15-27-29(22(21)25)20-9-7-18(8-10-20)23(30)26-12-4-13-28-14-11-17-5-2-3-6-19(17)16-28/h2-3,5-10,15H,4,11-14,16,25H2,1H3,(H,26,30)
InChIKeyYMSBMUJTDPSAKY-UHFFFAOYSA-N
XLogP2.42
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate (CID 46363579) is methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(C(=O)NCCCN3CCc4ccccc4C3)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is YMSBMUJTDPSAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-32-24(31)21-15-27-29(22(21)25)20-9-7-18(8-10-20)23(30)26-12-4-13-28-14-11-17-5-2-3-6-19(17)16-28/h2-3,5-10,15H,4,11-14,16,25H2,1H3,(H,26,30).
What are the key properties of methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate?
methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).