Skip to content

N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

C37H44FN5O4 — CID 123267006

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3F)cc2C(O)N2Cc3ccccc3CC2O)n1
InChIInChI=1S/C37H44FN5O4/c1-4-6-18-41(19-7-5-2)37(47)32-20-25(3)43(40-32)33-17-16-29(39-34(44)21-27-13-10-11-15-31(27)38)23-30(33)36(46)42-24-28-14-9-8-12-26(28)22-35(42)45/h8-17,20,23,35-36,45-46H,4-7,18-19,21-22,24H2,1-3H3,(H,39,44)
InChIKeyTWCZNHHEMLCIGL-UHFFFAOYSA-N
MW641.79 g/mol
LogP5.91
Rot. Bonds13

About N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123267006) has the molecular formula C37H44FN5O4 and a molecular weight of 641.79 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID123267006
Molecular FormulaC37H44FN5O4
Molecular Weight641.79 g/mol
Exact Mass641.34
IUPAC NameN,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3F)cc2C(O)N2Cc3ccccc3CC2O)n1
InChIInChI=1S/C37H44FN5O4/c1-4-6-18-41(19-7-5-2)37(47)32-20-25(3)43(40-32)33-17-16-29(39-34(44)21-27-13-10-11-15-31(27)38)23-30(33)36(46)42-24-28-14-9-8-12-26(28)22-35(42)45/h8-17,20,23,35-36,45-46H,4-7,18-19,21-22,24H2,1-3H3,(H,39,44)
InChIKeyTWCZNHHEMLCIGL-UHFFFAOYSA-N
XLogP5.91
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 123267006) is N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccccc3F)cc2C(O)N2Cc3ccccc3CC2O)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is TWCZNHHEMLCIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN5O4/c1-4-6-18-41(19-7-5-2)37(47)32-20-25(3)43(40-32)33-17-16-29(39-34(44)21-27-13-10-11-15-31(27)38)23-30(33)36(46)42-24-28-14-9-8-12-26(28)22-35(42)45/h8-17,20,23,35-36,45-46H,4-7,18-19,21-22,24H2,1-3H3,(H,39,44).
What are the key properties of N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 641.79 g/mol, XLogP of 5.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[2-(2-fluorophenyl)acetyl]amino]-2-[hydroxy-(3-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123267006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.