1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one

C21H18FN5O2 — CID 140825004

IUPAC1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
SMILES[C-]#[N+]c1ccc2[nH]c(=O)c3c(C)nn(-c4cc(OCCCC)ccc4F)c3c2n1
InChIInChI=1S/C21H18FN5O2/c1-4-5-10-29-13-6-7-14(22)16(11-13)27-20-18(12(2)26-27)21(28)24-15-8-9-17(23-3)25-19(15)20/h6-9,11H,4-5,10H2,1-2H3,(H,24,28)
InChIKeyKIKFBRDGQKKPBE-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.44
Rot. Bonds5

About 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one

1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one (PubChem CID 140825004) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one.

Molecular Properties

Compound Name1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
PubChem CID140825004
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
SMILES[C-]#[N+]c1ccc2[nH]c(=O)c3c(C)nn(-c4cc(OCCCC)ccc4F)c3c2n1
InChIInChI=1S/C21H18FN5O2/c1-4-5-10-29-13-6-7-14(22)16(11-13)27-20-18(12(2)26-27)21(28)24-15-8-9-17(23-3)25-19(15)20/h6-9,11H,4-5,10H2,1-2H3,(H,24,28)
InChIKeyKIKFBRDGQKKPBE-UHFFFAOYSA-N
XLogP4.44
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-butoxy-2-fluorophenyl)-3-methyl-8-(pyridin-2-ylamino)-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
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8-chloro-1-[2-chloro-5-(cyclopropylmethoxy)phenyl]-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one
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CID 110173744
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CID 115911975
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CID 58718900
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CID 135404915
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CID 23005431
1-(4-butoxy-2-methylphenyl)pyrimidine-2,4-dione
CID 166036133
2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole
CID 11395949
6-butoxy-2-methyl-1H-indole
CID 154112736
4,5-difluoro-2-[2-(3-methylphenoxy)ethyl]-1H-benzimidazole
CID 115911909
5-fluoro-4-methyl-2-[2-methyl-4-[3-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)propoxy]phenyl]-1H-benzimidazole
CID 46890675

Frequently Asked Questions

What is the IUPAC name of 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The IUPAC name of 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one (CID 140825004) is 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one.
What is the SMILES notation for 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The canonical SMILES for 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one is [C-]#[N+]c1ccc2[nH]c(=O)c3c(C)nn(-c4cc(OCCCC)ccc4F)c3c2n1.
What is the InChIKey of 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
The InChIKey is KIKFBRDGQKKPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-4-5-10-29-13-6-7-14(22)16(11-13)27-20-18(12(2)26-27)21(28)24-15-8-9-17(23-3)25-19(15)20/h6-9,11H,4-5,10H2,1-2H3,(H,24,28).
What are the key properties of 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one?
1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one has a molecular weight of 391.41 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butoxy-2-fluorophenyl)-8-isocyano-3-methyl-5H-pyrazolo[4,5-c][1,5]naphthyridin-4-one is sourced from PubChem (CID 140825004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).