N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid

C21H22FN5O5 — CID 171322122

IUPACN-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid
SMILESCc1cc(C(=O)N2CCc3c(C(=O)NCCc4cccc(F)c4)n[nH]c3C2)no1.O=CO
InChIInChI=1S/C20H20FN5O3.CH2O2/c1-12-9-16(25-29-12)20(28)26-8-6-15-17(11-26)23-24-18(15)19(27)22-7-5-13-3-2-4-14(21)10-13;2-1-3/h2-4,9-10H,5-8,11H2,1H3,(H,22,27)(H,23,24);1H,(H,2,3)
InChIKeyFAVURESFBUATTJ-UHFFFAOYSA-N
MW443.44 g/mol
LogP1.72
Rot. Bonds5

About N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid

N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid (PubChem CID 171322122) has the molecular formula C21H22FN5O5 and a molecular weight of 443.44 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid
PubChem CID171322122
Molecular FormulaC21H22FN5O5
Molecular Weight443.44 g/mol
Exact Mass443.16
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid
SMILESCc1cc(C(=O)N2CCc3c(C(=O)NCCc4cccc(F)c4)n[nH]c3C2)no1.O=CO
InChIInChI=1S/C20H20FN5O3.CH2O2/c1-12-9-16(25-29-12)20(28)26-8-6-15-17(11-26)23-24-18(15)19(27)22-7-5-13-3-2-4-14(21)10-13;2-1-3/h2-4,9-10H,5-8,11H2,1H3,(H,22,27)(H,23,24);1H,(H,2,3)
InChIKeyFAVURESFBUATTJ-UHFFFAOYSA-N
XLogP1.72
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 51.72
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-(3-fluorophenyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 47009713
[3-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 166620599
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
5-(2-fluorobenzoyl)-N-[(3-methylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873589
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778
formic acid;N-(imidazo[1,2-a]pyridin-3-ylmethyl)-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 171709657
N-[2-(3-fluorophenyl)ethyl]-1H-indazole-3-carboxamide
CID 17397516
N-[(2R)-3-(3-fluorophenyl)-2-(2-oxopiperidin-1-yl)propyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 97039442
N-[2-(1H-indol-3-yl)ethyl]-6-(pyridine-2-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166622118
6-(2H-benzotriazole-5-carbonyl)-N-[2-(4-nitrophenyl)ethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 46940808
6-(1-benzofuran-4-carbonyl)-N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 171706356
N-[2-(3-fluorophenyl)ethyl]-5-methylfuran-2-carboxamide
CID 18118749

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid (CID 171322122) is N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid is Cc1cc(C(=O)N2CCc3c(C(=O)NCCc4cccc(F)c4)n[nH]c3C2)no1.O=CO.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid?
The InChIKey is FAVURESFBUATTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3.CH2O2/c1-12-9-16(25-29-12)20(28)26-8-6-15-17(11-26)23-24-18(15)19(27)22-7-5-13-3-2-4-14(21)10-13;2-1-3/h2-4,9-10H,5-8,11H2,1H3,(H,22,27)(H,23,24);1H,(H,2,3).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid?
N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid has a molecular weight of 443.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-6-(5-methyl-1,2-oxazole-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide;formic acid is sourced from PubChem (CID 171322122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).