N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C26H26FN5O — CID 20915312

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C26H26FN5O/c27-22-8-10-23(11-9-22)32-26(31-15-3-4-16-31)24(18-29-32)25(33)28-13-5-14-30-17-12-20-6-1-2-7-21(20)19-30/h1-4,6-11,15-16,18H,5,12-14,17,19H2,(H,28,33)
InChIKeyAQOADTAIHUCZCT-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.98
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20915312) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20915312
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C26H26FN5O/c27-22-8-10-23(11-9-22)32-26(31-15-3-4-16-31)24(18-29-32)25(33)28-13-5-14-30-17-12-20-6-1-2-7-21(20)19-30/h1-4,6-11,15-16,18H,5,12-14,17,19H2,(H,28,33)
InChIKeyAQOADTAIHUCZCT-UHFFFAOYSA-N
XLogP3.98
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915331
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924239
1-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915361
1-(4-fluorophenyl)-N-(3-phenylpropyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915284
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
1-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 86923114
methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363579
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915281
N-[(2S)-butan-2-yl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 26745598
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915321
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20915312) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is O=C(NCCCN1CCc2ccccc2C1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is AQOADTAIHUCZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c27-22-8-10-23(11-9-22)32-26(31-15-3-4-16-31)24(18-29-32)25(33)28-13-5-14-30-17-12-20-6-1-2-7-21(20)19-30/h1-4,6-11,15-16,18H,5,12-14,17,19H2,(H,28,33).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20915312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).