butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole

C19H21FN4O5 — CID 118864326

IUPACbutanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCOc1cc(F)ccc1-c1cnn(Cc2ccn(C)n2)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C15H15FN4O.C4H6O4/c1-19-6-5-13(18-19)10-20-9-11(8-17-20)14-4-3-12(16)7-15(14)21-2;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyOKZNVSXHRBNAOH-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.42
Rot. Bonds7

About butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole

butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole (PubChem CID 118864326) has the molecular formula C19H21FN4O5 and a molecular weight of 404.40 g/mol. Its IUPAC name is butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Namebutanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
PubChem CID118864326
Molecular FormulaC19H21FN4O5
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC Namebutanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCOc1cc(F)ccc1-c1cnn(Cc2ccn(C)n2)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C15H15FN4O.C4H6O4/c1-19-6-5-13(18-19)10-20-9-11(8-17-20)14-4-3-12(16)7-15(14)21-2;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyOKZNVSXHRBNAOH-UHFFFAOYSA-N
XLogP2.42
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole (CID 118864326) is butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole is COc1cc(F)ccc1-c1cnn(Cc2ccn(C)n2)c1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The InChIKey is OKZNVSXHRBNAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O.C4H6O4/c1-19-6-5-13(18-19)10-20-9-11(8-17-20)14-4-3-12(16)7-15(14)21-2;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole has a molecular weight of 404.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;3-[[4-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 118864326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).