3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid

C17H19ClN4O3 — CID 66689050

IUPAC3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cc(Cl)nc(N2CCN(C)CC2)c1=O
InChIInChI=1S/C17H19ClN4O3/c1-11-3-4-12(17(24)25)9-13(11)22-10-14(18)19-15(16(22)23)21-7-5-20(2)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,24,25)
InChIKeyCNTQFXXDROFKAW-UHFFFAOYSA-N
MW362.82 g/mol
LogP1.64
Rot. Bonds3

About 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid

3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid (PubChem CID 66689050) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid
PubChem CID66689050
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cc(Cl)nc(N2CCN(C)CC2)c1=O
InChIInChI=1S/C17H19ClN4O3/c1-11-3-4-12(17(24)25)9-13(11)22-10-14(18)19-15(16(22)23)21-7-5-20(2)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,24,25)
InChIKeyCNTQFXXDROFKAW-UHFFFAOYSA-N
XLogP1.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid (CID 66689050) is 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1cc(Cl)nc(N2CCN(C)CC2)c1=O.
What is the InChIKey of 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid?
The InChIKey is CNTQFXXDROFKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-11-3-4-12(17(24)25)9-13(11)22-10-14(18)19-15(16(22)23)21-7-5-20(2)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid?
3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid has a molecular weight of 362.82 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-(4-methylpiperazin-1-yl)-2-oxopyrazin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 66689050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).