7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide

C20H21FN6O3 — CID 166211812

IUPAC7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCN1CCN(C(=O)Cn2ccc(NC(=O)c3cc(=O)[nH]c4cc(F)ccc34)n2)CC1
InChIInChI=1S/C20H21FN6O3/c1-25-6-8-26(9-7-25)19(29)12-27-5-4-17(24-27)23-20(30)15-11-18(28)22-16-10-13(21)2-3-14(15)16/h2-5,10-11H,6-9,12H2,1H3,(H,22,28)(H,23,24,30)
InChIKeyICOPOONJTWAFBB-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.89
Rot. Bonds4

About 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide

7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 166211812) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID166211812
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCN1CCN(C(=O)Cn2ccc(NC(=O)c3cc(=O)[nH]c4cc(F)ccc34)n2)CC1
InChIInChI=1S/C20H21FN6O3/c1-25-6-8-26(9-7-25)19(29)12-27-5-4-17(24-27)23-20(30)15-11-18(28)22-16-10-13(21)2-3-14(15)16/h2-5,10-11H,6-9,12H2,1H3,(H,22,28)(H,23,24,30)
InChIKeyICOPOONJTWAFBB-UHFFFAOYSA-N
XLogP0.89
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide (CID 166211812) is 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide is CN1CCN(C(=O)Cn2ccc(NC(=O)c3cc(=O)[nH]c4cc(F)ccc34)n2)CC1.
What is the InChIKey of 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is ICOPOONJTWAFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-25-6-8-26(9-7-25)19(29)12-27-5-4-17(24-27)23-20(30)15-11-18(28)22-16-10-13(21)2-3-14(15)16/h2-5,10-11H,6-9,12H2,1H3,(H,22,28)(H,23,24,30).
What are the key properties of 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide?
7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 166211812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).