7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C19H15N7O5S — CID 142435018

IUPAC7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(N2CC(n3cc(C(=O)O)cn3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
InChIInChI=1S/C19H15N7O5S/c1-9-2-13(24-5-11(6-24)26-4-10(3-21-26)17(28)29)23-16-14(9)15(27)12(18(30)31)7-25(16)19-20-8-22-32-19/h2-4,7-8,11H,5-6H2,1H3,(H,28,29)(H,30,31)
InChIKeyUNRRTIVYQDMFOK-UHFFFAOYSA-N
MW453.44 g/mol
LogP1.20
Rot. Bonds5

About 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142435018) has the molecular formula C19H15N7O5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID142435018
Molecular FormulaC19H15N7O5S
Molecular Weight453.44 g/mol
Exact Mass453.09
IUPAC Name7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCc1cc(N2CC(n3cc(C(=O)O)cn3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1
InChIInChI=1S/C19H15N7O5S/c1-9-2-13(24-5-11(6-24)26-4-10(3-21-26)17(28)29)23-16-14(9)15(27)12(18(30)31)7-25(16)19-20-8-22-32-19/h2-4,7-8,11H,5-6H2,1H3,(H,28,29)(H,30,31)
InChIKeyUNRRTIVYQDMFOK-UHFFFAOYSA-N
XLogP1.20
TPSA156.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

5-methyl-4-oxo-7-(3-pyrazol-1-ylazetidin-1-yl)-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434549
7-[3-(cyclopropanecarbonyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435603
5-methyl-7-(3-methylpyrrolidin-1-yl)-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 146345433
5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
CID 142434817
5-methyl-7-[3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435345
7-[3-[4-(hydroxymethyl)pyrazol-1-yl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435626
7-[3-(3-ethoxy-3-oxopropanoyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142434729
7-[3-(2-cyclohexylacetyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 161388635
5-methyl-7-[3-[(5-methyl-1H-pyrrol-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 169098438
7-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435616
7-[3-(1,2-dihydropyridine-6-carbonyl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 146345420
7-[3-[[5-(dimethylamino)-2-pyridinyl]carbamoyl]azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
CID 142435189

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142435018) is 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is Cc1cc(N2CC(n3cc(C(=O)O)cn3)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ncns1.
What is the InChIKey of 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is UNRRTIVYQDMFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O5S/c1-9-2-13(24-5-11(6-24)26-4-10(3-21-26)17(28)29)23-16-14(9)15(27)12(18(30)31)7-25(16)19-20-8-22-32-19/h2-4,7-8,11H,5-6H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?
7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 453.44 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-carboxypyrazol-1-yl)azetidin-1-yl]-5-methyl-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142435018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).