1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride

C19H22FN5O4 — CID 130348186

IUPAC1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride
SMILESCOCCCNc1cc(-n2nc(C)c3c2CN(C(=O)F)CC3=O)ccc1C(N)=O
InChIInChI=1S/C19H22FN5O4/c1-11-17-15(9-24(19(20)28)10-16(17)26)25(23-11)12-4-5-13(18(21)27)14(8-12)22-6-3-7-29-2/h4-5,8,22H,3,6-7,9-10H2,1-2H3,(H2,21,27)
InChIKeyBGZCCPBSQTVKDN-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.82
Rot. Bonds7

About 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride

1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride (PubChem CID 130348186) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride.

Molecular Properties

Compound Name1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride
PubChem CID130348186
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Name1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride
SMILESCOCCCNc1cc(-n2nc(C)c3c2CN(C(=O)F)CC3=O)ccc1C(N)=O
InChIInChI=1S/C19H22FN5O4/c1-11-17-15(9-24(19(20)28)10-16(17)26)25(23-11)12-4-5-13(18(21)27)14(8-12)22-6-3-7-29-2/h4-5,8,22H,3,6-7,9-10H2,1-2H3,(H2,21,27)
InChIKeyBGZCCPBSQTVKDN-UHFFFAOYSA-N
XLogP1.82
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride?
The IUPAC name of 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride (CID 130348186) is 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride.
What is the SMILES notation for 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride?
The canonical SMILES for 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride is COCCCNc1cc(-n2nc(C)c3c2CN(C(=O)F)CC3=O)ccc1C(N)=O.
What is the InChIKey of 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride?
The InChIKey is BGZCCPBSQTVKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4/c1-11-17-15(9-24(19(20)28)10-16(17)26)25(23-11)12-4-5-13(18(21)27)14(8-12)22-6-3-7-29-2/h4-5,8,22H,3,6-7,9-10H2,1-2H3,(H2,21,27).
What are the key properties of 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride?
1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride has a molecular weight of 403.41 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamoyl-3-(3-methoxypropylamino)phenyl]-3-methyl-4-oxo-5,7-dihydropyrazolo[5,4-c]pyridine-6-carbonyl fluoride is sourced from PubChem (CID 130348186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).