3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid

C20H27FN4O4 — CID 154909850

IUPAC3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid
SMILESCCn1nc(CO)c2c1CCN(CCC(=O)NCc1ccccc1F)C2.O=CO
InChIInChI=1S/C19H25FN4O2.CH2O2/c1-2-24-18-7-9-23(12-15(18)17(13-25)22-24)10-8-19(26)21-11-14-5-3-4-6-16(14)20;2-1-3/h3-6,25H,2,7-13H2,1H3,(H,21,26);1H,(H,2,3)
InChIKeyCTSZPACFJBHPAX-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.30
Rot. Bonds7

About 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid

3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid (PubChem CID 154909850) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid.

Molecular Properties

Compound Name3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid
PubChem CID154909850
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid
SMILESCCn1nc(CO)c2c1CCN(CCC(=O)NCc1ccccc1F)C2.O=CO
InChIInChI=1S/C19H25FN4O2.CH2O2/c1-2-24-18-7-9-23(12-15(18)17(13-25)22-24)10-8-19(26)21-11-14-5-3-4-6-16(14)20;2-1-3/h3-6,25H,2,7-13H2,1H3,(H,21,26);1H,(H,2,3)
InChIKeyCTSZPACFJBHPAX-UHFFFAOYSA-N
XLogP1.30
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 109020701
N-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109020713
5-[4-[(2-fluorophenyl)methylamino]-4-oxobutanoyl]-1-methyl-N-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53018144
N-[(2-fluorophenyl)methyl]hexanamide
CID 17068300
N-[(2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 115139087
N-[(2-fluorophenyl)methyl]-3-(1-oxa-7-azaspiro[3.5]nonan-7-yl)propanamide
CID 91841494
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45161612
N-[1-(2,5-dimethylphenyl)ethyl]-2-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 91840720
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746
3-(4-ethylpiperazin-1-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 109017626
3-(2-fluorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31644779
N-[(2-fluorophenyl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 9245524

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid?
The IUPAC name of 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid (CID 154909850) is 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid.
What is the SMILES notation for 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid?
The canonical SMILES for 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid is CCn1nc(CO)c2c1CCN(CCC(=O)NCc1ccccc1F)C2.O=CO.
What is the InChIKey of 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid?
The InChIKey is CTSZPACFJBHPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2.CH2O2/c1-2-24-18-7-9-23(12-15(18)17(13-25)22-24)10-8-19(26)21-11-14-5-3-4-6-16(14)20;2-1-3/h3-6,25H,2,7-13H2,1H3,(H,21,26);1H,(H,2,3).
What are the key properties of 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid?
3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid has a molecular weight of 406.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N-[(2-fluorophenyl)methyl]propanamide;formic acid is sourced from PubChem (CID 154909850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).